Details of the Drug

General Information of Drug (ID: DMQAVM4)

Drug Name

2-(4'-chloro-biphenyl-4-sulfonyl)-pentanoic acid

Synonyms

CHEMBL378740; BDBM50185874; 2-(4''-chloro-biphenyl-4-sulfonyl)-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)

352.8

Logarithm of the Partition Coefficient (xlogp)

4.3

Rotatable Bond Count (rotbonds)

6

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

4

Chemical Identifiers

Formula: C17H17ClO4S
IUPAC Name: 2-[4-(4-chlorophenyl)phenyl]sulfonylpentanoic acid
Canonical SMILES: CCCC(C(=O)O)S(=O)(=O)C1=CC=C(C=C1)C2=CC=C(C=C2)Cl
InChI: InChI=1S/C17H17ClO4S/c1-2-3-16(17(19)20)23(21,22)15-10-6-13(7-11-15)12-4-8-14(18)9-5-12/h4-11,16H,2-3H2,1H3,(H,19,20)
InChIKey: JGNJABZIGHTRNB-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-2 (MMP-2)	TTLM12X	MMP2_HUMAN	Inhibitor	[1]
Matrix metalloproteinase-9 (MMP-9)	TT6X50U	MMP9_HUMAN	Inhibitor	[1]

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Molecular Interaction Atlas (MIA)

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	Synthesis and SAR of alpha-sulfonylcarboxylic acids as potent matrix metalloproteinase inhibitors. Bioorg Med Chem Lett. 2006 Jun 15;16(12):3096-100.