Details of the Drug

General Information of Drug (ID: DMDR50V)

Drug Name

2-(2-(biphenyl-4-yl)ethylsulfinyl)acetic acid

Synonyms

CHEMBL572947; 2-(2-(biphenyl-4-yl)ethylsulfinyl)acetic 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)

288.4

Logarithm of the Partition Coefficient (xlogp)

2.6

Rotatable Bond Count (rotbonds)

6

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

4

Chemical Identifiers

Formula: C16H16O3S
IUPAC Name: 2-[2-(4-phenylphenyl)ethylsulfinyl]acetic acid
Canonical SMILES: C1=CC=C(C=C1)C2=CC=C(C=C2)CCS(=O)CC(=O)O
InChI: InChI=1S/C16H16O3S/c17-16(18)12-20(19)11-10-13-6-8-15(9-7-13)14-4-2-1-3-5-14/h1-9H,10-12H2,(H,17,18)
InChIKey: JPUWBNMOSGBVRW-UHFFFAOYSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Matrix metalloproteinase-12 (MMP-12)	TTXZ0KQ	MMP12_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
Matrix metalloproteinase-12 (MMP-12)	DTT	MMP12	1.22E-106	5.08	3.56

Molecular Expression Atlas (MEA)

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References

1	The identification of beta-hydroxy carboxylic acids as selective MMP-12 inhibitors. Bioorg Med Chem Lett. 2009 Oct 1;19(19):5760-3.