Detailed information for compound 1182216

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 6829.38 | Formula: C214H276N79O139P21
  • H donors: 61 H acceptors: 100 LogP: -55.14 Rotable bonds: 129
    Rule of 5 violations (Lipinski): 4
  • SMILES: N#CCCP(N(C(C)C)C(C)C)O[C@H]1C[C@@H](O[C@@H]1COP(=O)(O[C@@H]1[C@@H](COP(=O)(O[C@@H]2[C@@H](COP(=O)(O[C@@H]3[C@@H](COP(=O)(O[C@@H]4[C@@H](COP(=O)(O[C@@H]5[C@@H](COP(=O)(O[C@@H]6[C@@H](COP(=O)(O[C@H]7C[C@@H](O[C@@H]7COP(=O)(O[C@H]7C[C@@H](O[C@@H]7COP(=O)(O[C@@H]7[C@@H](COP(=O)(O[C@H]8C[C@@H](O[C@@H]8COP(=O)(O[C@@H]8[C@@H](COP(=O)(O[C@@H]9[C@@H](COP(=O)(O[C@H]%10C[C@@H](O[C@@H]%10COP(=O)(O[C@@H]%10[C@@H](COP(=O)(O[C@@H]%11[C@@H](COP(=O)(O[C@@H]%12[C@@H](COP(=O)(O[C@@H]%13[C@@H](COP(=O)(O[C@@H]%14[C@@H](COP(=O)(O[C@H]%15C[C@@H](O[C@@H]%15COP(=O)(O[C@@H]%15[C@@H](CO)O[C@H]([C@@H]%15O)n%15cnc%16c%15ncnc%16N)O)n%15cc(C)c(=O)[nH]c%15=O)O)O[C@H]([C@@H]%14O)n%14cnc%15c%14nc(N)[nH]c%15=O)O)O[C@H]([C@@H]%13O)n%13ccc(nc%13=O)N)O)O[C@H]([C@@H]%12O)n%12ccc(nc%12=O)N)O)O[C@H]([C@@H]%11O)n%11ccc(nc%11=O)N)O)O[C@H]([C@@H]%10O)n%10cnc%11c%10ncnc%11N)O)n%10cc(C)c(=O)[nH]c%10=O)O)O[C@H]([C@@H]9O)n9cnc%10c9ncnc%10N)O)O[C@H]([C@@H]8O)n8ccc(nc8=O)N)O)n8cc(C)c(=O)[nH]c8=O)O)O[C@H]([C@@H]7O)n7cnc8c7nc(N)[nH]c8=O)O)n7cc(C)c(=O)[nH]c7=O)O)n7cc(C)c(=O)[nH]c7=O)O)O[C@H]([C@@H]6O)n6cnc7c6nc(N)[nH]c7=O)O)O[C@H]([C@@H]5O)n5cnc6c5ncnc6N)O)O[C@H]([C@@H]4O)n4cnc5c4nc(N)[nH]c5=O)O)O[C@H]([C@@H]3O)n3ccc(nc3=O)N)O)O[C@H]([C@@H]2O)n2cnc3c2ncnc3N)O)O[C@H]([C@@H]1O)n1cnc2c1ncnc2N)O)n1cc(C)c(=O)[nH]c1=O
  • InChi: 1S/C214H276N79O139P21/c1-73(2)293(74(3)4)433(23-11-17-215)412-81-24-113(277-30-75(5)175(310)266-209(277)325)391-88(81)37-372-440(343,344)424-151-103(404-192(136(151)302)285-65-245-121-161(223)233-59-239-167(121)285)53-388-451(365,366)428-153-105(406-194(138(153)304)287-67-247-123-163(225)235-61-241-169(123)287)54-387-447(357,358)423-149-98(402-189(134(149)300)276-22-16-112(220)257-208(276)324)51-385-450(363,364)432-158-107(411-199(143(158)309)292-72-252-128-174(292)261-203(230)265-184(128)319)56-390-452(367,368)429-154-106(407-195(139(154)305)288-68-248-124-164(226)236-62-242-170(124)288)55-389-453(369,370)431-157-102(410-198(142(157)308)291-71-251-127-173(291)260-202(229)264-183(127)318)45-379-436(335,336)414-82-25-114(278-31-76(6)176(311)267-210(278)326)392-89(82)38-371-434(331,332)413-83-26-115(279-32-77(7)177(312)268-211(279)327)394-91(83)40-376-443(349,350)426-155-100(408-196(140(155)306)289-69-249-125-171(289)258-200(227)262-181(125)316)44-378-437(337,338)417-85-28-117(281-34-79(9)179(314)270-213(281)329)395-92(85)41-374-441(345,346)419-145-94(398-185(130(145)296)272-18-12-108(216)253-204(272)320)47-383-448(359,360)427-150-99(403-191(135(150)301)284-64-244-120-160(222)232-58-238-166(120)284)43-377-435(333,334)416-86-29-118(282-35-80(10)180(315)271-214(282)330)396-93(86)42-375-442(347,348)425-152-104(405-193(137(152)303)286-66-246-122-162(224)234-60-240-168(122)286)52-386-446(355,356)422-148-96(400-188(133(148)299)275-21-15-111(219)256-207(275)323)49-382-444(351,352)420-146-95(399-186(131(146)297)273-19-13-109(217)254-205(273)321)48-381-445(353,354)421-147-97(401-187(132(147)298)274-20-14-110(218)255-206(274)322)50-384-449(361,362)430-156-101(409-197(141(156)307)290-70-250-126-172(290)259-201(228)263-182(126)317)46-380-438(339,340)415-84-27-116(280-33-78(8)178(313)269-212(280)328)393-90(84)39-373-439(341,342)418-144-87(36-294)397-190(129(144)295)283-63-243-119-159(221)231-57-237-165(119)283/h12-16,18-22,30-35,57-74,81-107,113-118,129-158,185-199,294-309H,11,23-29,36-56H2,1-10H3,(H,331,332)(H,333,334)(H,335,336)(H,337,338)(H,339,340)(H,341,342)(H,343,344)(H,345,346)(H,347,348)(H,349,350)(H,351,352)(H,353,354)(H,355,356)(H,357,358)(H,359,360)(H,361,362)(H,363,364)(H,365,366)(H,367,368)(H,369,370)(H2,216,253,320)(H2,217,254,321)(H2,218,255,322)(H2,219,256,323)(H2,220,257,324)(H2,221,231,237)(H2,222,232,238)(H2,223,233,239)(H2,224,234,240)(H2,225,235,241)(H2,226,236,242)(H,266,310,325)(H,267,311,326)(H,268,312,327)(H,269,313,328)(H,270,314,329)(H,271,315,330)(H3,227,258,262,316)(H3,228,259,263,317)(H3,229,260,264,318)(H3,230,261,265,319)/t81-,82-,83-,84-,85-,86-,87+,88+,89+,90+,91+,92+,93+,94+,95+,96+,97+,98+,99+,100+,101+,102+,103+,104+,105+,106+,107+,113+,114+,115+,116+,117+,118+,129+,130+,131+,132+,133+,134+,135+,136+,137+,138+,139+,140+,141+,142+,143+,144+,145+,146+,147+,148+,149+,150+,151+,152+,153+,154+,155+,156+,157+,158+,185+,186+,187+,188+,189+,190+,191+,192+,193+,194+,195+,196+,197+,198+,199+,433?/m0/s1
  • InChiKey: QVHFPMDXYHNQIN-ZVMSEKKJSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Schistosoma mansoni hypothetical protein 0.0032 0.0528 0.0356
Brugia malayi hypothetical protein 0.0234 0.6423 0.8575
Trypanosoma brucei DNA polymerase kappa, putative 0.002 0.0178 0.1904
Onchocerca volvulus 0.0048 0.0995 1
Loa Loa (eye worm) hypothetical protein 0.0027 0.0382 0.0484
Echinococcus granulosus lamin dm0 0.0027 0.0382 0.0208
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0027 0.0382 0.0484
Brugia malayi ImpB/MucB/SamB family protein 0.002 0.0178 0.0211
Trypanosoma brucei DNA polymerase kappa, putative 0.002 0.0178 0.1904
Schistosoma mansoni lamin 0.0027 0.0382 0.0208
Loa Loa (eye worm) hypothetical protein 0.0069 0.16 0.2115
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0032 0.0528 0.0679
Trypanosoma brucei DNA polymerase kappa, putative 0.002 0.0178 0.1904
Trypanosoma cruzi PAB1-binding protein , putative 0.0024 0.0317 0.1832
Trypanosoma brucei unspecified product 0.002 0.0178 0.1904
Trypanosoma brucei DNA polymerase kappa, putative 0.002 0.0178 0.1904
Schistosoma mansoni intermediate filament proteins 0.0027 0.0382 0.0208
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0032 0.0528 0.0356
Brugia malayi intermediate filament protein 0.0027 0.0382 0.0484
Echinococcus multilocularis GPCR, family 2 0.0032 0.0528 0.0356
Mycobacterium ulcerans glutaminase 0.0271 0.7487 1
Loa Loa (eye worm) hypothetical protein 0.0234 0.6423 0.8575
Trypanosoma brucei DNA polymerase kappa, putative 0.002 0.0178 0.1904
Echinococcus granulosus dna polymerase eta 0.0046 0.0935 0.0771
Giardia lamblia DINP protein human, muc B family 0.002 0.0178 0.5
Echinococcus multilocularis dna polymerase eta 0.0046 0.0935 0.0771
Brugia malayi ImpB/MucB/SamB family protein 0.0046 0.0935 0.1225
Brugia malayi Latrophilin receptor protein 2 0.0032 0.0528 0.0679
Trypanosoma brucei PAB1-binding protein , putative 0.0024 0.0317 0.3387
Leishmania major DNA polymerase eta, putative 0.0032 0.054 0.4775
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0092 0.2283 0.2143
Schistosoma mansoni DNA polymerase eta 0.0046 0.0935 0.0771
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0032 0.0528 0.0356
Schistosoma mansoni glutaminase 0.0271 0.7487 0.7442
Trypanosoma brucei DNA polymerase IV, putative 0.002 0.0178 0.1904
Trypanosoma brucei DNA polymerase kappa, putative 0.002 0.0178 0.1904
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0092 0.2283 0.303
Mycobacterium tuberculosis Possible DNA-damage-inducible protein P DinP (DNA polymerase V) (pol IV 2) (DNA nucleotidyltransferase (DNA-directed)) 0.002 0.0178 0.5
Leishmania major hypothetical protein, conserved 0.0024 0.0317 0.1832
Brugia malayi hypothetical protein 0.0016 0.0064 0.0058
Loa Loa (eye worm) hypothetical protein 0.0046 0.0935 0.1225
Schistosoma mansoni survival motor neuron protein 0.0048 0.0995 0.0832
Echinococcus multilocularis musashi 0.0027 0.0382 0.0208
Trypanosoma brucei DNA polymerase IV, putative 0.002 0.0178 0.1904
Loa Loa (eye worm) ImpB/MucB/SamB family protein 0.002 0.0178 0.0211
Loa Loa (eye worm) hypothetical protein 0.01 0.2524 0.3353
Brugia malayi Intermediate filament tail domain containing protein 0.0027 0.0382 0.0484
Trypanosoma brucei DNA polymerase kappa, putative 0.002 0.0178 0.1904
Trypanosoma brucei DNA polymerase IV, putative 0.002 0.0178 0.1904
Loa Loa (eye worm) latrophilin receptor protein 2 0.0032 0.0528 0.0679
Trypanosoma brucei DNA polymerase kappa, putative 0.002 0.0178 0.1904
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0048 0.0995 0.1305
Loa Loa (eye worm) hypothetical protein 0.0024 0.0317 0.0396
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.01 0.2524 0.3353
Trypanosoma cruzi PAB1-binding protein , putative 0.0024 0.0317 0.1832
Echinococcus granulosus survival motor neuron protein 1 0.0234 0.6423 0.6358
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0092 0.2283 0.2143
Loa Loa (eye worm) transcription factor SMAD2 0.0118 0.3047 0.4053
Schistosoma mansoni hypothetical protein 0.0069 0.16 0.1448
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0092 0.2283 0.2143
Schistosoma mansoni hypothetical protein 0.0032 0.0528 0.0356
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0092 0.2283 0.303
Trichomonas vaginalis glutaminase, putative 0.0271 0.7487 1
Mycobacterium tuberculosis Conserved hypothetical protein 0.002 0.0178 0.5
Schistosoma mansoni hypothetical protein 0.0032 0.0528 0.0356
Trypanosoma brucei DNA polymerase kappa, putative 0.002 0.0178 0.1904
Loa Loa (eye worm) hypothetical protein 0.0026 0.0368 0.0465
Toxoplasma gondii ImpB/MucB/SamB family protein 0.0032 0.054 1
Trypanosoma cruzi DNA polymerase eta, putative 0.0032 0.054 0.4775
Loa Loa (eye worm) glutaminase 2 0.0271 0.7487 1
Echinococcus granulosus GPCR family 2 0.0032 0.0528 0.0356
Loa Loa (eye worm) pigment dispersing factor receptor c 0.01 0.2524 0.3353
Brugia malayi MH2 domain containing protein 0.0118 0.3047 0.4053
Brugia malayi Calcitonin receptor-like protein seb-1 0.01 0.2524 0.3353
Trypanosoma brucei DNA polymerase kappa, putative 0.002 0.0178 0.1904
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0092 0.2283 0.2143
Trypanosoma brucei DNA polymerase eta, putative 0.0046 0.0935 1
Schistosoma mansoni lamin 0.0027 0.0382 0.0208
Loa Loa (eye worm) glutaminase 0.0271 0.7487 1
Echinococcus multilocularis survival motor neuron protein 1 0.0234 0.6423 0.6358
Brugia malayi hypothetical protein 0.0024 0.0317 0.0396
Echinococcus granulosus intermediate filament protein 0.0027 0.0382 0.0208
Echinococcus multilocularis lamin dm0 0.0027 0.0382 0.0208
Trypanosoma cruzi DNA polymerase eta, putative 0.0046 0.0935 1
Schistosoma mansoni hypothetical protein 0.0032 0.0528 0.0356
Entamoeba histolytica deoxycytidyl transferase, putative 0.002 0.0178 0.5
Echinococcus granulosus lamin 0.0027 0.0382 0.0208
Plasmodium vivax ataxin-2 like protein, putative 0.0024 0.0317 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0092 0.2283 0.2143
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0092 0.2283 0.2143
Schistosoma mansoni hypothetical protein 0.0048 0.0995 0.0832
Loa Loa (eye worm) MH2 domain-containing protein 0.0118 0.3047 0.4053
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0032 0.0528 0.0356
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0092 0.2283 0.2143
Leishmania major DNA polymerase eta, putative 0.0046 0.0935 1
Brugia malayi glutaminase DH11.1 0.0271 0.7487 1
Brugia malayi latrophilin 2 splice variant baaae 0.0069 0.16 0.2115
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0032 0.0528 0.0356
Loa Loa (eye worm) hypothetical protein 0.0032 0.0528 0.0679
Loa Loa (eye worm) intermediate filament protein 0.0027 0.0382 0.0484
Plasmodium falciparum ataxin-2 like protein, putative 0.0024 0.0317 0.5
Plasmodium falciparum ataxin-2 like protein, putative 0.0024 0.0317 0.5
Echinococcus multilocularis lamin 0.0027 0.0382 0.0208

Activities

No activities found for this compound.

Phenotypes

Whole-cell/tissue/organism interactions

We have no records of whole-cell/tissue assays done with this compound What does this mean?

Many chemical entities in TDR Targets come from high-throughput screenings with whole cells or tissue samples, and not all assayed compounds have been tested against a single a single target protein, probably because they get ruled out during screening process. Even if these compounds may have not been of interest in the original screening, they may come as interesting leads for other screening assays. Furthermore, we may be able to propose drug-target associations using chemical similarities and network patterns.

Annotated phenotypes:

We have no manually annotated phenotypes for this drug. What does this mean? / Care to help?
In TDR Targets, information about phenotypes that are caused by drugs, or by genetic manipulation of cells (e.g. gene knockouts or knockdowns) is manually curated from the literature. These descriptions help to describe the potential of the target for drug development. If no information is available for this gene or if the information is incomplete, this may mean that i) the papers containing this information either appeared after the curation effort for this organism was carried out or they were inadvertently missed by curators; or that ii) the curation effort for this organism has not yet started.
 
In any case, if you have information about papers containing relevant validation data for this target, please log in using your TDR Targets username and password and send them to us using the corresponding form in this page (only visible to registered users) or contact us.

External resources for this compound

Bibliographic References

No literature references available for this target.

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