Details of the Drug

General Information of Drug (ID: DM6H52B)

Drug Name
3-(2-carboxy-5-mercaptopentyl)benzoic acid
Synonyms
3-(2-carboxy-5-mercaptopentyl)benzoic acid; Thiol-Based Inhibitor, 6c; SCHEMBL2058464; CHEMBL382398; CTK8A8854; BDBM17762; JKPYNGWTXQIZFC-UHFFFAOYSA-N; AKOS015966199; 3-[2-carboxy-2-(3-sulfanylpropyl)ethyl]benzoic acid; 3-(2-CARBOXY-5-MERCAPTO-PENTYL)-BENZOIC ACID
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 268.33
Logarithm of the Partition Coefficient (xlogp) 2.2
Rotatable Bond Count (rotbonds) 7
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C13H16O4S
IUPAC Name
3-(2-carboxy-5-sulfanylpentyl)benzoic acid
Canonical SMILES
C1=CC(=CC(=C1)C(=O)O)CC(CCCS)C(=O)O
InChI
InChI=1S/C13H16O4S/c14-12(15)10-4-1-3-9(7-10)8-11(13(16)17)5-2-6-18/h1,3-4,7,11,18H,2,5-6,8H2,(H,14,15)(H,16,17)
InChIKey
JKPYNGWTXQIZFC-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
9878510
ChEBI ID
CHEMBL382398
TTD ID
D0F8TZ
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Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Glutamate carboxypeptidase II (GCPII) TT9G4N0 FOLH1_HUMAN Inhibitor [1]
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Molecular Expression Atlas of This Drug

The Studied Disease Discovery agent
ICD Disease Classification N.A.
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Glutamate carboxypeptidase II (GCPII) DTT FOLH1 1.40E-09 2.08 2.21
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Structural optimization of thiol-based inhibitors of glutamate carboxypeptidase II by modification of the P1' side chain. J Med Chem. 2006 May 18;49(10):2876-85.