Details of the Drug

General Information of Drug (ID: DMLSET4)

Drug Name
3-[(1-carboxy-4-mercaptobutyl)thio]benzoic acid
Synonyms Thiol-Based Inhibitor, 26b; CHEMBL207288; SCHEMBL9965357; Benzoic acid, 3-[(1-carboxy-4-mercaptobutyl)thio]-; BDBM17776; 378242-58-1; 3-[(1-carboxy-4-sulfanylbutyl)sulfanyl]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) 286.4
Logarithm of the Partition Coefficient (xlogp) 2.6
Rotatable Bond Count (rotbonds) 7
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 6
Chemical Identifiers
Formula
C12H14O4S2
IUPAC Name
3-(1-carboxy-4-sulfanylbutyl)sulfanylbenzoic acid
Canonical SMILES
C1=CC(=CC(=C1)SC(CCCS)C(=O)O)C(=O)O
InChI
InChI=1S/C12H14O4S2/c13-11(14)8-3-1-4-9(7-8)18-10(12(15)16)5-2-6-17/h1,3-4,7,10,17H,2,5-6H2,(H,13,14)(H,15,16)
InChIKey
QIPLUMAHVZVCQB-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
11666386
TTD ID
D0X1DO

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]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

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.