BX 471   

GtoPdb Ligand ID: 767

Synonyms: BX-471 | BX-741
Compound class: Synthetic organic
Comment: BX 471 is a potent, selective and orally active CCR1 antagonist [3].
2D Structure
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Physico-chemical Properties
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
SMILES / InChI / InChIKey
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
InChI Key XQYASZNUFDVMFH-CQSZACIVSA-N
Classification
Compound class Synthetic organic
IUPAC Name
[5-chloro-2-[2-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-2-oxoethoxy]phenyl]urea
Synonyms
BX-471 | BX-741
Database Links
CAS Registry No. 217645-70-0 (source: Scifinder)
ChEMBL Ligand CHEMBL232656
GtoPdb PubChem SID 135650045
PubChem CID 512282
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Tocris
BX 471
Cat. No. 3496