Details of the Drug

General Information of Drug (ID: DMJAG7M)

Drug Name

5-(biphenyl-4-yl)-3-methoxypentanoic acid

Synonyms

CHEMBL583771; 5-(biphenyl-4-yl)-3-methoxypentanoic 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)

284.3

Logarithm of the Partition Coefficient (xlogp)

3.6

Rotatable Bond Count (rotbonds)

7

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

3

Chemical Identifiers

Formula: C18H20O3
IUPAC Name: 3-methoxy-5-(4-phenylphenyl)pentanoic acid
Canonical SMILES: COC(CCC1=CC=C(C=C1)C2=CC=CC=C2)CC(=O)O
InChI: InChI=1S/C18H20O3/c1-21-17(13-18(19)20)12-9-14-7-10-16(11-8-14)15-5-3-2-4-6-15/h2-8,10-11,17H,9,12-13H2,1H3,(H,19,20)
InChIKey: KYPWLTXIHUQMGA-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.