Detailed information for compound 533519

Basic information

Technical information
  • TDR Targets ID: 533519
  • Name: 4-Thia-1-azabicyclo(3.2.0)heptane-2-carboxyli c acid, 3,3-dimethyl-7-oxo-6- (2-phenylacetam ido)-, monopotassium salt
  • MW: 372.48 | Formula: C16H17KN2O4S
  • H donors: 1 H acceptors: 4 LogP: 1.95 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(Cc1ccccc1)NC1C(=O)N2C1SC(C2C(=O)[O-])(C)C.[K+]
  • InChi: 1S/C16H18N2O4S.K/c1-16(2)12(15(21)22)18-13(20)11(14(18)23-16)17-10(19)8-9-6-4-3-5-7-9;/h3-7,11-12,14H,8H2,1-2H3,(H,17,19)(H,21,22);/q;+1/p-1
  • InChiKey: IYNDLOXRXUOGIU-UHFFFAOYSA-M  


Substructure search Similarity search

Network

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Synonyms

  • 4-Thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid, 3,3-dimethyl-7-oxo-6-((phenylacetyl)amino)- (2S,5R,6R)-, monopotassium salt
  • 4-Thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid, 3,3-dimethyl-7-oxo-6-((phenylacetyl)amino)-, monopotassium salt, (2S-(2alpha,5alpha,6beta))-
  • 55878-83-6
  • AI3-50119
  • BENZYL PENICILLIN POTASSIUM
  • Benzylpenicillin potassium
  • Benzylpenicilline potassique [DCF]
  • Benzylpenicillinic acid potassium salt
  • Benzylpenicillin, potassium salt
  • C-Cillin
  • Capicillin
  • Cillin
  • Cilloral potassium salt
  • Cintrisul
  • Cosmopen potassium salt
  • Cristapen
  • DRG-0128
  • EINECS 204-038-0
  • Eskacillin
  • Falapen
  • Forpen
  • Hipercilina
  • Hyasorb
  • Hylenta
  • Lemopen
  • Liquapen
  • Megacillin tablets
  • Monopen
  • NCGC00094752-02
  • NCGC00094752-01
  • Notaral
  • Novocillin vet.
  • NSC 131815
  • Paclin G
  • Penalev
  • Penicillin G
  • Penicillins
  • Penicillin G K
  • Penicillin G Potassium [USAN]
  • Penicillin G potassium
  • Penicillin potassium G, crystalline
  • Penisem
  • Pentid
  • Pentids
  • Pfizerpen
  • potassium 3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
  • potassium 3,3-dimethyl-7-oxo-6-[(1-oxo-2-phenylethyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
  • potassium 3,3-dimethyl-7-oxo-6-(2-phenylethanoylamino)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
  • potassium 7-keto-3,3-dimethyl-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
  • Potassium (2S-(2alpha,5alpha,6beta))-3,3-dimethyl-7-oxo-6-(phenylacetamido)-4-thia-1-azabicyclo(3.2.0)heptane-2-carboxylate
  • Potassium 6-(phenylacetamido)penicillanate
  • Potassium benzylpenicillin
  • Potassium benzylpenicillin G
  • Potassium benzylpenicillinate
  • Potassium penicillin G
  • Potassium salt of benzylpenicillin
  • Qidpen G
  • Scotcil
  • SK-Penicillin G
  • Sugracillin
  • Tabilin
  • Tu Cillin
  • Van-Pen-G

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Mycobacterium leprae Probable cysteine:1D-myo-inosityl 2-amino-2-deoxy--D-glucopyranoside ligase MshC Curated by TDR Targets References
Mycobacterium tuberculosis Cysteine:1D-myo-inosityl 2-amino-2-deoxy--D-glucopyranoside ligase MshC Curated by TDR Targets References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Mycobacterium tuberculosis Cysteine:1D-myo-inosityl 2-amino-2-deoxy--D-glucopyranoside ligase MshC Get druggable targets OG5_237682 All targets in OG5_237682
Mycobacterium leprae Probable cysteine:1D-myo-inosityl 2-amino-2-deoxy--D-glucopyranoside ligase MshC Get druggable targets OG5_237682 All targets in OG5_237682
Mycobacterium ulcerans cysteinyl-tRNA synthetase Get druggable targets OG5_237682 All targets in OG5_237682
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Wolbachia endosymbiont of Brugia malayi cysteinyl-tRNA synthetase Cysteine:1D-myo-inosityl 2-amino-2-deoxy--D-glucopyranoside ligase MshC 414 aa 378 aa 31.5 %
Wolbachia endosymbiont of Brugia malayi cysteinyl-tRNA synthetase Probable cysteine:1D-myo-inosityl 2-amino-2-deoxy--D-glucopyranoside ligase MshC 412 aa 353 aa 32.3 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species

Activities

Activity type Activity value Assay description Source Reference
GI50 (functional) -4 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SN12C Renal cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the MDA-N Breast cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the NCI-H23 Non-Small Cell Lung cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the ACHN Renal cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the UO-31 Renal cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the HL-60(TB) Leukemia cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the HOP-92 Non-Small Cell Lung cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SF-539 Central Nervous System cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the DU-145 Prostate cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SK-MEL-5 Melanoma cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the MALME-3M Melanoma cell line. (Class of assay: confirmatory) ChEMBL. No reference
Potency (ADMET) = 31.6228 um PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ] ChEMBL. No reference
Potency (ADMET) = 31.6228 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ] 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
response to drug (GO:0042493) increased sensitivity toward (PATO:0001549) inferred from loss-of-function mutant phenotype (ECO:0000016) Mycobacterium tuberculosis 257260  
Annotator: crowther@u.washington.edu Comment: 2007-12-26 References: 12384335
response to drug (GO:0042493) increased sensitivity toward (PATO:0001549) inferred from loss-of-function mutant phenotype (ECO:0000016) Mycobacterium tuberculosis 6539  
Annotator: crowther@u.washington.edu Comment: 2007-12-26 References: 12384335

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

40 literature references were collected for this gene.

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