Details of the Drug

General Information of Drug (ID: DMQDPHT)

Drug Name
3-(4-(2-phenylethynyl)benzoyl)pentanoic acid
Synonyms CHEMBL202875; 3-(4-(2-phenylethynyl)benzoyl)pentanoic 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) 306.4
Logarithm of the Partition Coefficient (xlogp) 4
Rotatable Bond Count (rotbonds) 7
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C20H18O3
IUPAC Name
3-[4-(2-phenylethynyl)benzoyl]pentanoic acid
Canonical SMILES
CCC(CC(=O)O)C(=O)C1=CC=C(C=C1)C#CC2=CC=CC=C2
InChI
InChI=1S/C20H18O3/c1-2-17(14-19(21)22)20(23)18-12-10-16(11-13-18)9-8-15-6-4-3-5-7-15/h3-7,10-13,17H,2,14H2,1H3,(H,21,22)
InChIKey
OQWWYXZJKRAMIK-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
11609208
ChEBI ID
CHEMBL202875
TTD ID
D0L4EO
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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-21 (MMP-21) TTYRF5E MMP21_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 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.