Details of the Drug

General Information of Drug (ID: DM21MAU)

Drug Name

2-(3-methoxybenzylthio)-2-phenylacetic acid

Synonyms

MLS003115376; 2-(3-methoxybenzylthio)-2-phenylacetic acid; CHEMBL493464; 7037-33-4; NSC268685; AC1L82IK; 2-[(3-methoxyphenyl)methylsulfanyl]-2-phenylacetic acid; DTXSID20313306; BDBM50253013; NSC-268685

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)

288.4

Logarithm of the Partition Coefficient (xlogp)

3.6

Rotatable Bond Count (rotbonds)

6

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

4

Chemical Identifiers

Formula: C16H16O3S
IUPAC Name: 2-[(3-methoxyphenyl)methylsulfanyl]-2-phenylacetic acid
Canonical SMILES: COC1=CC=CC(=C1)CSC(C2=CC=CC=C2)C(=O)O
InChI: InChI=1S/C16H16O3S/c1-19-14-9-5-6-12(10-14)11-20-15(16(17)18)13-7-3-2-4-8-13/h2-10,15H,11H2,1H3,(H,17,18)
InChIKey: DCWDBUYRVFMPPL-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 320577
CAS Number: 7037-33-4
TTD ID: D0F3WR

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Hormone sensitive lipase (LIPE)	TTLUQ8E	LIPS_HUMAN	Inhibitor	[1]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	Combining ligand-based pharmacophore modeling, quantitative structure-activity relationship analysis and in silico screening for the discovery of n... J Med Chem. 2008 Oct 23;51(20):6478-94.