Details of the Drug

General Information of Drug (ID: DMPC9DV)

Drug Name

5-(3'-cyanobiphenyl-4-yl)-3-hydroxypentanoic acid

Synonyms

CHEMBL574666; SCHEMBL5613445; BDBM50300481; 5-(3''-cyanobiphenyl-4-yl)-3-hydroxypentanoic 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)

295.3

Logarithm of the Partition Coefficient (xlogp)

2.8

Rotatable Bond Count (rotbonds)

6

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

4

Chemical Identifiers

Formula: C18H17NO3
IUPAC Name: 5-[4-(3-cyanophenyl)phenyl]-3-hydroxypentanoic acid
Canonical SMILES: C1=CC(=CC(=C1)C2=CC=C(C=C2)CCC(CC(=O)O)O)C#N
InChI: InChI=1S/C18H17NO3/c19-12-14-2-1-3-16(10-14)15-7-4-13(5-8-15)6-9-17(20)11-18(21)22/h1-5,7-8,10,17,20H,6,9,11H2,(H,21,22)
InChIKey: WILNYVYWCSPWAP-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.