Details of the Drug

General Information of Drug (ID: DM37C25)

Drug Name

[2-(Biphenyl-4-sulfonyl)phenyl]acetic Acid

Synonyms

CHEMBL573935; [2-(Biphenyl-4-sulfonyl)phenyl]acetic Acid

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]
------------------------------------------------------------------------------------

Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

352.4

Logarithm of the Partition Coefficient (xlogp)

3.8

Rotatable Bond Count (rotbonds)

5

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

4

Chemical Identifiers

Formula: C20H16O4S
IUPAC Name: 2-[2-(4-phenylphenyl)sulfonylphenyl]acetic acid
Canonical SMILES: C1=CC=C(C=C1)C2=CC=C(C=C2)S(=O)(=O)C3=CC=CC=C3CC(=O)O
InChI: InChI=1S/C20H16O4S/c21-20(22)14-17-8-4-5-9-19(17)25(23,24)18-12-10-16(11-13-18)15-6-2-1-3-7-15/h1-13H,14H2,(H,21,22)
InChIKey: HGICQEUHJFERNR-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]
Matrix metalloproteinase-13 (MMP-13)	TTHY57M	MMP13_HUMAN	Inhibitor	[1]
Matrix metalloproteinase-14 (MMP-14)	TTJ4QE7	MMP14_HUMAN	Inhibitor	[1]
Matrix metalloproteinase-2 (MMP-2)	TTLM12X	MMP2_HUMAN	Inhibitor	[1]
Matrix metalloproteinase-21 (MMP-21)	TTYRF5E	MMP21_HUMAN	Inhibitor	[1]
Matrix metalloproteinase-8 (MMP-8)	TTGA1IV	MMP8_HUMAN	Inhibitor	[1]
Matrix metalloproteinase-9 (MMP-9)	TT6X50U	MMP9_HUMAN	Inhibitor	[1]

------------------------------------------------------------------------------------

Molecular Interaction Atlas (MIA)

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	Design, synthesis, biological evaluation, and NMR studies of a new series of arylsulfones as selective and potent matrix metalloproteinase-12 inhib... J Med Chem. 2009 Oct 22;52(20):6347-61.