BX 471   Click here for help

GtoPdb Ligand ID: 767

Synonyms: BX-471 | BX-741
Immunopharmacology Ligand
Compound class: Synthetic organic
Comment: BX 471 is a potent, selective and orally active CCR1 antagonist [3].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 6
Hydrogen bond donors 2
Rotatable bonds 8
Topological polar surface area 87.9
Molecular weight 434.15
XLogP 2.22
No. Lipinski's rules broken 0
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Canonical SMILES NC(=O)Nc1cc(Cl)ccc1OCC(=O)N1CCN(CC1C)Cc1ccc(cc1)F
Isomeric SMILES NC(=O)Nc1cc(Cl)ccc1OCC(=O)N1CCN(C[C@H]1C)Cc1ccc(cc1)F
InChI InChI=1S/C21H24ClFN4O3/c1-14-11-26(12-15-2-5-17(23)6-3-15)8-9-27(14)20(28)13-30-19-7-4-16(22)10-18(19)25-21(24)29/h2-7,10,14H,8-9,11-13H2,1H3,(H3,24,25,29)/t14-/m1/s1
Bioactivity Comments
BX 471 exhibits 250-fold selectivity for CCR1 over CCR2, CCR5 and CXCR4.
Selectivity at GPCRs
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Target Sp. Type Action Value Parameter Concentration range (M) Reference
CCR1 Hs Antagonist Antagonist 8.2 – 9.0 pKi - 3
pKi 8.2 – 9.0 (Ki 6.31x10-9 – 1x10-9 M) [3]