Details of the Drug

General Information of Drug (ID: DM6KIG0)

Drug Name

4-(4-(dec-1-ynyl)phenyl)-4-oxobutanoic acid

Synonyms

CHEMBL373275; 4-(4-(dec-1-ynyl)phenyl)-4-oxobutanoic acid; BDBM50180608

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)

314.4

Logarithm of the Partition Coefficient (xlogp)

5.5

Rotatable Bond Count (rotbonds)

11

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

3

Chemical Identifiers

Formula: C20H26O3
IUPAC Name: 4-(4-dec-1-ynylphenyl)-4-oxobutanoic acid
Canonical SMILES: CCCCCCCCC#CC1=CC=C(C=C1)C(=O)CCC(=O)O
InChI: InChI=1S/C20H26O3/c1-2-3-4-5-6-7-8-9-10-17-11-13-18(14-12-17)19(21)15-16-20(22)23/h11-14H,2-8,15-16H2,1H3,(H,22,23)
InChIKey: JJPRJMIBECZYNN-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]

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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.