compound 15 [PMID: 22017539]

Ligand id: 8636

Name: compound 15 [PMID: 22017539]

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 9
Hydrogen bond donors 3
Rotatable bonds 9
Topological polar surface area 126.31
Molecular weight 446.16
XLogP 3.29
No. Lipinski's rules broken 0

Molecular properties generated using the CDK

Classification
Compound class Synthetic organic
IUPAC Name
4-[[[5-(2-ethoxycarbonyl-1H-indol-5-yl)-1-methylpyrazole-3-carbonyl]amino]methyl]benzoic acid
Synonyms
4UF
Database Links
ChEMBL Ligand CHEMBL1939876
GtoPdb PubChem SID 252166836
PubChem CID 45376872
RCSB PDB Ligand 4UF
Search Google for chemical match using the InChIKey MMJPVSDTLGFIQW-UHFFFAOYSA-N
Search Google for chemicals with the same backbone MMJPVSDTLGFIQW
Search UniChem for chemical match using the InChIKey MMJPVSDTLGFIQW-UHFFFAOYSA-N
Search UniChem for chemicals with the same backbone MMJPVSDTLGFIQW
SynPHARM 82515 (in complex with MMP13)
Comments
Potent and selective MMP-13 inhibitor for possible treatment of arthritis