PF-03715455   Click here for help

GtoPdb Ligand ID: 8179

PDB Ligand Immunopharmacology Ligand
Compound class: Synthetic organic
Comment: PF-03715455 (aka compound 1ab) is reported as a potent p38 MAP kinase inhibitor [1]. The compound was investigated for clinical efficacy as a potential inhalation therapy for chronic obstructive pulmonary disease (COPD).
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 7
Hydrogen bond donors 4
Rotatable bonds 13
Topological polar surface area 179.68
Molecular weight 699.19
XLogP 9.27
No. Lipinski's rules broken 2
SMILES / InChI / InChIKey
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Canonical SMILES OCCSc1ccccc1c1nnc2n1cc(cc2)Sc1ccccc1CNC(=O)Nc1cc(nn1c1ccc(c(c1)Cl)O)C(C)(C)C
Isomeric SMILES OCCSc1ccccc1c1nnc2n1cc(cc2)Sc1ccccc1CNC(=O)Nc1cc(nn1c1ccc(c(c1)Cl)O)C(C)(C)C
InChI InChI=1S/C35H34ClN7O3S2/c1-35(2,3)30-19-32(43(41-30)23-12-14-27(45)26(36)18-23)38-34(46)37-20-22-8-4-6-10-28(22)48-24-13-15-31-39-40-33(42(31)21-24)25-9-5-7-11-29(25)47-17-16-44/h4-15,18-19,21,44-45H,16-17,20H2,1-3H3,(H2,37,38,46)
InChI Key VGEXRDWWPSGZDH-UHFFFAOYSA-N
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Compound class Synthetic organic
IUPAC Name Click here for help
1-[5-tert-butyl-2-(3-chloro-4-hydroxyphenyl)pyrazol-3-yl]-3-[[2-[[3-[2-(2-hydroxyethylsulfanyl)phenyl]-[1,2,4]triazolo[3,4-f]pyridin-6-yl]sulfanyl]phenyl]methyl]urea
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BindingDB Ligand 50361467
ChEMBL Ligand CHEMBL1938400
GtoPdb PubChem SID 249565859
PubChem CID 11714580
RCSB PDB Ligand YIS
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