Details of the Drug

General Information of Drug (ID: DM4D1UT)

Drug Name

2-(3-Methylsulfanyl-propyl)-pentanedioic acid

Synonyms

CHEMBL61882; 2-(3-Methylsulfanyl-propyl)-pentanedioic 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)

220.29

Logarithm of the Partition Coefficient (xlogp)

1

Rotatable Bond Count (rotbonds)

8

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

5

Chemical Identifiers

Formula: C9H16O4S
IUPAC Name: 2-(3-methylsulfanylpropyl)pentanedioic acid
Canonical SMILES: CSCCCC(CCC(=O)O)C(=O)O
InChI: InChI=1S/C9H16O4S/c1-14-6-2-3-7(9(12)13)4-5-8(10)11/h7H,2-6H2,1H3,(H,10,11)(H,12,13)
InChIKey: AXRGKFNGKGNVEI-UHFFFAOYSA-N

Cross-matching ID

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)

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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)

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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.