Details of the Drug

General Information of Drug (ID: DMXL0J5)

Drug Name

3-(4-Phenylethynylbenzoyl)nonanoic acid

Synonyms

3-(4-Phenylethynylbenzoyl)nonanoic acid; CHEMBL201298

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): 2

Molecular Weight (mw)

362.5

Logarithm of the Partition Coefficient (xlogp)

6.2

Rotatable Bond Count (rotbonds)

11

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

3

Chemical Identifiers

Formula: C24H26O3
IUPAC Name: 3-[4-(2-phenylethynyl)benzoyl]nonanoic acid
Canonical SMILES: CCCCCCC(CC(=O)O)C(=O)C1=CC=C(C=C1)C#CC2=CC=CC=C2
InChI: InChI=1S/C24H26O3/c1-2-3-4-8-11-22(18-23(25)26)24(27)21-16-14-20(15-17-21)13-12-19-9-6-5-7-10-19/h5-7,9-10,14-17,22H,2-4,8,11,18H2,1H3,(H,25,26)
InChIKey: RPSYWEPJQQLLJN-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-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	Selective inhibition of matrix metalloproteinase isozymes and in vivo protection against emphysema by substituted gamma-keto carboxylic acids. J Med Chem. 2006 Jan 26;49(2):456-8.