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]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#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]

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Molecular Interaction Atlas (MIA)

MIA Detail

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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)

MEA Detail

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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.