CP105696   Click here for help

GtoPdb Ligand ID: 3368

Synonyms: CP 105696 | CP-105,696 | CP-105696
Immunopharmacology Ligand
Compound class: Synthetic organic
Comment: CP105696 is a potent and selective leukotriene B4 receptor antagonist.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 3
Hydrogen bond donors 2
Rotatable bonds 5
Topological polar surface area 66.76
Molecular weight 428.2
XLogP 6.21
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES OC(=O)C1(CCCC1)c1ccc2c(c1)OCC(C2O)Cc1ccc(cc1)c1ccccc1
Isomeric SMILES OC(=O)C1(CCCC1)c1ccc2c(c1)OC[C@@H]([C@H]2O)Cc1ccc(cc1)c1ccccc1
InChI InChI=1S/C28H28O4/c29-26-22(16-19-8-10-21(11-9-19)20-6-2-1-3-7-20)18-32-25-17-23(12-13-24(25)26)28(27(30)31)14-4-5-15-28/h1-3,6-13,17,22,26,29H,4-5,14-16,18H2,(H,30,31)/t22-,26+/m0/s1
InChI Key KMNLXCBYBKHKSK-BKMJKUGQSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
1-[(3S,4R)-4-hydroxy-3-[(4-phenylphenyl)methyl]chroman-7-yl]cyclopentane-1-carboxylic acid
Synonyms Click here for help
CP 105696 | CP-105,696 | CP-105696
Database Links Click here for help
CAS Registry No. 158081-99-3 (source: Scifinder)
ChEMBL Ligand CHEMBL51770
GtoPdb PubChem SID 178100392
PubChem CID 9867257
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