CP-195543   

GtoPdb Ligand ID: 6155

Synonyms: CP 195543 | CP-195,543 | CP195543
Compound class: Synthetic organic
Comment: CP-195543 (CP-195,543) is a leukotriene B4 receptor antagonist for the treatment of inflammatory diseases. It is the follow-up compound to CP105696 whose development was discontinued due to unfavourable pharmacodynamic properties. Preclinical pharmacology for CP-195543 is reported by Showell et al. (1998) [1].
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 3
Hydrogen bond donors 2
Rotatable bonds 5
Topological polar surface area 66.76
Molecular weight 428.12
XLogP 5.6
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
Canonical SMILES OC1C(COc2c1ccc(c2)c1cc(ccc1C(=O)O)C(F)(F)F)Cc1ccccc1
Isomeric SMILES O[C@@H]1[C@H](COc2c1ccc(c2)c1cc(ccc1C(=O)O)C(F)(F)F)Cc1ccccc1
InChI InChI=1S/C24H19F3O4/c25-24(26,27)17-7-9-18(23(29)30)20(12-17)15-6-8-19-21(11-15)31-13-16(22(19)28)10-14-4-2-1-3-5-14/h1-9,11-12,16,22,28H,10,13H2,(H,29,30)/t16-,22+/m0/s1
InChI Key NZQDWKCNBOELAI-KSFYIVLOSA-N
Classification
Compound class Synthetic organic
IUPAC Name
2-[(3S,4R)-4-hydroxy-3-(phenylmethyl)chroman-7-yl]-4-(trifluoromethyl)benzoic acid
Synonyms
CP 195543 | CP-195,543 | CP195543
Comments
CP-195543 (CP-195,543) is a leukotriene B4 receptor antagonist for the treatment of inflammatory diseases. It is the follow-up compound to CP105696 whose development was discontinued due to unfavourable pharmacodynamic properties. Preclinical pharmacology for CP-195543 is reported by Showell et al. (1998) [1].
Database Links
CAS Registry No. 204981-48-6 (source: Scifinder)
ChEMBL Ligand CHEMBL301829
GtoPdb PubChem SID 178102776
PubChem CID 9823886
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