compound 15 [PMID: 22017539]   Click here for help

GtoPdb Ligand ID: 8636

Synonyms: 4UF
PDB Ligand
Compound class: Synthetic organic
Comment: Potent and selective MMP-13 inhibitor for possible treatment of arthritis
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 7
Hydrogen bond donors 3
Rotatable bonds 9
Topological polar surface area 126.31
Molecular weight 446.16
XLogP 3.72
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES CCOC(=O)c1[nH]c2c(c1)cc(cc2)c1cc(nn1C)C(=O)NCc1ccc(cc1)C(=O)O
Isomeric SMILES CCOC(=O)c1[nH]c2c(c1)cc(cc2)c1cc(nn1C)C(=O)NCc1ccc(cc1)C(=O)O
InChI InChI=1S/C24H22N4O5/c1-3-33-24(32)20-11-17-10-16(8-9-18(17)26-20)21-12-19(27-28(21)2)22(29)25-13-14-4-6-15(7-5-14)23(30)31/h4-12,26H,3,13H2,1-2H3,(H,25,29)(H,30,31)
InChI Key MMJPVSDTLGFIQW-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
4-[[[5-(2-ethoxycarbonyl-1H-indol-5-yl)-1-methylpyrazole-3-carbonyl]amino]methyl]benzoic acid
Synonyms Click here for help
4UF
Database Links Click here for help
ChEMBL Ligand CHEMBL1939876
GtoPdb PubChem SID 252166836
PubChem CID 45376872
RCSB PDB Ligand 4UF
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SynPHARM 82515 (in complex with MMP13)