Details of the Drug

General Information of Drug (ID: DMGELY0)

Drug Name
2-(2-Mercapto-ethyl)-pentanedioic acid
Synonyms
2-(2-sulfanylethyl)pentanedioic Acid; CHEMBL292562; 254737-18-3; Pentanedioic acid, 2-(2-mercaptoethyl)-; 2-(2-Mercapto-ethyl)-pentanedioic acid; SCHEMBL2058227; CTK0J4031; DTXSID80430765; SMGZBRVSYVJHCB-UHFFFAOYSA-N
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) 192.24
Logarithm of the Partition Coefficient (xlogp) 0.3
Rotatable Bond Count (rotbonds) 6
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C7H12O4S
IUPAC Name
2-(2-sulfanylethyl)pentanedioic acid
Canonical SMILES
C(CC(=O)O)C(CCS)C(=O)O
InChI
InChI=1S/C7H12O4S/c8-6(9)2-1-5(3-4-12)7(10)11/h5,12H,1-4H2,(H,8,9)(H,10,11)
InChIKey
SMGZBRVSYVJHCB-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
9794137
CAS Number
254737-18-3
TTD ID
D0C2FS

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 Synthesis and biological evaluation of thiol-based inhibitors of glutamate carboxypeptidase II: discovery of an orally active GCP II inhibitor. J Med Chem. 2003 May 8;46(10):1989-96.