Detailed information for compound 532410
Basic information
Technical information
- TDR Targets ID: 532410
- Name: (2R)-2-[[(2R)-2-(dimethylamino)-3-methyl-buta noyl]amino]-N-[(1R)-2-methoxy-4-[2-[(1S,2S)-1 -methoxy-2-methyl-3-oxo-3-[[(1R)-2-phenyl-1-t hiazol-2-yl-ethyl]amino]propyl]pyrrolidin-1-y l]-1-[(1R)-1-methylpropyl]-4-oxo-butyl]-N,3-d imethyl-butanamide
- MW: 785.091 | Formula: C42H68N6O6S
-
H donors: 2
H acceptors: 5
LogP: 5.82
Rotable bonds: 25
Rule of 5 violations (Lipinski): 2 - SMILES: CC[C@H]([C@@H](N(C(=O)[C@@H](C(C)C)NC(=O)[C@H](N(C)C)C(C)C)C)C(CC(=O)N1CCCC1[C@H]([C@@H](C(=O)N[C@@H](c1nccs1)Cc1ccccc1)C)OC)OC)C
- InChi: 1S/C42H68N6O6S/c1-13-28(6)37(47(10)42(52)35(26(2)3)45-40(51)36(27(4)5)46(8)9)33(53-11)25-34(49)48-22-17-20-32(48)38(54-12)29(7)39(50)44-31(41-43-21-23-55-41)24-30-18-15-14-16-19-30/h14-16,18-19,21,23,26-29,31-33,35-38H,13,17,20,22,24-25H2,1-12H3,(H,44,50)(H,45,51)/t28-,29+,31-,32?,33?,35-,36-,37-,38+/m1/s1
- InChiKey: OFDNQWIFNXBECV-BYAACWNZSA-N
Network
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Synonyms
- (2R)-2-[[(2R)-2-(dimethylamino)-3-methyl-1-oxobutyl]amino]-N-[(1R)-2-methoxy-4-[2-[(1S,2S)-1-methoxy-2-methyl-3-oxo-3-[[(1R)-2-phenyl-1-(2-thiazolyl)ethyl]amino]propyl]-1-pyrrolidinyl]-1-[(1R)-1-methylpropyl]-4-oxobutyl]-N,3-dimethylbutanamide
- (2R)-2-[[(2R)-2-(dimethylamino)-3-methyl-butanoyl]amino]-N-[(4R,5R)-3-methoxy-1-[2-[(1S,2S)-1-methoxy-2-methyl-3-oxo-3-[[(1R)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxo-heptan-4-yl]-N,3-dimethyl-butanamide
- (2R)-2-[[(2R)-2-(dimethylamino)-3-methyl-butanoyl]amino]-N-[(1R)-4-keto-4-[2-[(1S,2S)-3-keto-1-methoxy-2-methyl-3-[[(1R)-2-phenyl-1-thiazol-2-yl-ethyl]amino]propyl]pyrrolidino]-2-methoxy-1-[(1R)-1-methylpropyl]butyl]-N,3-dimethyl-butyramide
- (2R)-2-[[(2R)-2-(dimethylamino)-3-methylbutanoyl]amino]-N-[(4R,5R)-3-methoxy-1-[2-[(1S,2S)-1-methoxy-2-methyl-3-oxo-3-[[(1R)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide
- dolastatin 10
- (2R)-2-[[(2R)-2-dimethylamino-3-methylbutanoyl]amino]-N-[(4R,5R)-3-methoxy-1-[2-[(1S,2S)-1-methoxy-2-methyl-3-oxo-3-[[(1R)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide
- (2R)-2-[[(2R)-2-dimethylamino-3-methyl-butanoyl]amino]-N-[(1R)-2-methoxy-4-[2-[(1S,2S)-1-methoxy-2-methyl-3-oxo-3-[[(1R)-2-phenyl-1-thiazol-2-yl-ethyl]amino]propyl]pyrrolidin-1-yl]-4-oxo-1-sec-butyl-butyl]-N,3-dimethyl-butanamide
- (2R)-2-[[(2R)-2-dimethylamino-3-methyl-1-oxobutyl]amino]-N-[(1R)-2-methoxy-4-[2-[(1S,2S)-1-methoxy-2-methyl-3-oxo-3-[[(1R)-2-phenyl-1-(2-thiazolyl)ethyl]amino]propyl]-1-pyrrolidinyl]-4-oxo-1-sec-butylbutyl]-N,3-dimethylbutanamide
- (2R)-2-[[(2R)-2-dimethylamino-3-methyl-butanoyl]amino]-N-[(1R)-4-keto-4-[2-[(1S,2S)-3-keto-1-methoxy-2-methyl-3-[[(1R)-2-phenyl-1-thiazol-2-yl-ethyl]amino]propyl]pyrrolidin-1-yl]-2-methoxy-1-sec-butyl-butyl]-N,3-dimethyl-butyramide
- (2R)-2-[[(2R)-2-dimethylamino-3-methyl-butanoyl]amino]-N-[(4R,5R)-3-methoxy-1-[2-[(1S,2S)-1-methoxy-2-methyl-3-oxo-3-[[(1R)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxo-heptan-4-yl]-N,3-dimethyl-butanamide
- NCI60_003534
- B720389K560
- From Dolabella auricularia (sea hare)
- L-Valinamide, N,N-dimethyl-L-valyl-N-[2-methoxy-4-[2-[1- methoxy-2-methyl-3-oxo-3-[[2-phenyl-1-(2-thiazolyl)ethyl] amino]propyl]-1-pyrrolidinyl]-1-(1-methylpropyl)-4-oxobutyl]-N-methyl-, [2S-[1[1R*(R*),2S*],2R*[1S*,2S*,3(R*)]]]-
- NSC376128
Targets
Known targets for this compound
| Species | Target name | Source | Bibliographic reference |
|---|---|---|---|
| Homo sapiens | isocitrate dehydrogenase 1 (NADP+), soluble | Starlite/ChEMBL | No references |
| Homo sapiens | geminin, DNA replication inhibitor | Starlite/ChEMBL | No references |
| Plasmodium falciparum | tubulin beta chain | Curated by TDR Targets | References |
| Homo sapiens | GNAS complex locus | Starlite/ChEMBL | No references |
| Homo sapiens | nuclear factor, erythroid 2-like 2 | Starlite/ChEMBL | No references |
Predicted pathogen targets for this compound
By orthology
By sequence similarity to non orthologous known druggable targets
| Species | Potential target | Known druggable target | Length | Alignment span | Identity |
|---|---|---|---|---|---|
| Plasmodium falciparum | tubulin gamma chain | tubulin beta chain | 445 aa | 438 aa | 33.6 % |
| Schistosoma mansoni | GTP-binding protein alpha subunit gna | GNAS complex locus | 394 aa | 450 aa | 28.7 % |
| Brugia malayi | Hypothetical 65.5 kDa Trp-Asp repeats containing protein F02E8.5 inchromosome X | geminin, DNA replication inhibitor | 209 aa | 176 aa | 27.8 % |
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| IC50 (functional) | > 67.534 uM | PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay for inhibitors of the orphan nuclear receptor subfamily 0, group B, member 1 (DAX1; NR0B1): repression of SF-1 (NR5A1) activated StAR promoter by full-length DAX-1. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 0.0073 uM | PUBCHEM_BIOASSAY: Nrf2 qHTS screen for inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493153, AID493163, AID504648] | ChEMBL. | No reference |
| Potency (functional) | 0.082 uM | PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in SW480 colon adenocarcinoma cells. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 0.2593 uM | PubChem BioAssay. qHTS for induction of synthetic lethality in tumor cells producing 2HG: qHTS for the HT-1080-NT fibrosarcoma cell line. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 6.3096 uM | PubChem BioAssay. qHTS for Agonist of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 21.1923 uM | PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory) | ChEMBL. | No reference |
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:
| Affected Entity | Phenotypic quality | Occurs in | Occurs at | Evidence | Observed in | Targets |
|---|---|---|---|---|---|---|
| growth (GO:0040007) | lethal (sensu genetics) (PATO:0000718) | multi-cellular organism (CARO:0000012) | bloodstream stage (PLO:0040) | in vivo inhibition (TDR:00016) | Plasmodium falciparum | 1160 |
| Annotator: | saralph@unimelb.edu.au | Comment: | 012/Mar/09 | References: | 12654761 16406111 | |
| catalytic activity (GO:0003824) | decreased (PATO:0000468) | in vitro (MI:0492) | inferred from specific protein inhibition (ECO:0000020) | Plasmodium falciparum | 1160 | |
| Annotator: | saralph@unimelb.edu.au | Comment: | 012/Mar/09 | References: | 12654761 | |
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.
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
- Search by CAS
- Search by CAS
- ChEMBL: CHEMBL1713020
- PubChem: 341880
Bibliographic References
2 literature references were collected for this gene.
If you have references for this compound, please enter them in a user comment (below) or Contact us.