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
Comments
Potent and selective MMP-13 inhibitor for possible treatment of arthritis
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)