Details of the Drug

General Information of Drug (ID: DM3I7EL)

• Drug Name: 2-benzyl-5-mercaptopentanoic acid
• Synonyms: Thiol-Based Inhibitor, 6a; Benzenepropanoic acid, alpha-(3-mercaptopropyl)-; CHEMBL383676; SCHEMBL5054359; CTK8A8855; BDBM17760; 2-benzyl-5-sulfanylpentanoic acid; AKOS015966158; 378242-19-4; 2-BENZYL-5-MERCAPTO-PENTANOIC ACID

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight (mw); 224.32
  Logarithm of the Partition Coefficient (xlogp); 2.7
  Rotatable Bond Count (rotbonds); 6
  Hydrogen Bond Donor Count (hbonddonor); 2
  Hydrogen Bond Acceptor Count (hbondacc); 3
• Chemical Identifiers:
  Formula: C12H16O2S
  IUPAC Name: 2-benzyl-5-sulfanylpentanoic acid
  Canonical SMILES: C1=CC=C(C=C1)CC(CCCS)C(=O)O
  InChI: InChI=1S/C12H16O2S/c13-12(14)11(7-4-8-15)9-10-5-2-1-3-6-10/h1-3,5-6,11,15H,4,7-9H2,(H,13,14)
  InChIKey: QTCRNIDSGWSKLN-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 9920926
  TTD ID: D0B9YO

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 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

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.