BX-471 free base
Basic information
- CAS
217645-70-0- Standard SMILES
C[C@@H]1CN(Cc2ccc(F)cc2)CCN1C(=O)COc1ccc(Cl)cc1NC(N)=O- InChIKey
XQYASZNUFDVMFH-CQSZACIVSA-N- Molecular formula
- C21H24ClFN4O3
- Average molar mass
- 434.9 g/mol
- Monoisotopic mass
- 434.1520965
Names & identifiers
- Preferred name
- BX-471 free base
- IUPAC
- [5-chloro-2-[2-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-2-oxoethoxy]phenyl]urea
- English name
- BX 471
- Molecular weight
- 0
Names & synonyms
217645-70-0BX-471 free base76K17ZG4ZNDTXSID10176164(2R)-1-[[[4-Chloro-2-(ureido)phenoxy]methyl]carbonyl]-2-methyl-4-(4-fluorobenzyl)piperazine(2R)-1-(((4-Chloro-2-(ureido)phenoxy)methyl)carbonyl)-2-methyl-4-(4-fluorobenzyl)piperazineUrea, N-(5-chloro-2-(2-((2R)-4-((4-fluorophenyl)methyl)-2-methyl-1-piperazinyl)-2-oxoethoxy)phenyl)-Urea, N-[5-chloro-2-[2-[(2R)-4-[(4-fluorophenyl)methyl]-2-methyl-1-piperazinyl]-2-oxoethoxy]phenyl]-RefChem:122433DTXCID8098655(R)-1-(5-chloro-2-(2-(4-(4-fluorobenzyl)-2-methylpiperazin-1-yl)-2-oxoethoxy)phenyl)ureaMFCD09859709
Show more names
BX 471
CHEMBL232656C21H24ClFN4O3CHEMBL535607[5-chloro-2-[2-[(2R)-4-[(4-fluorophenyl)methyl]-2-methyl-piperazin-1-yl]-2-oxo-ethoxy]phenyl]ureaBX-471free baseUNII-76K17ZG4ZNGTPL767orb1225649
Database identifiers
- CAS
217645-70-0- PubChem CID
- 512282
- DTXSID
DTXSID10176164- ChEMBL
CHEMBL232656- UNII
- 76K17ZG4ZN
- EC Number
- 803-071-3
- Nikkaji
- J1.331.769K
Properties
Computed structural properties
- XLogP
- 2.5
- Topological polar surface area
- 87.9 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 6
- Heavy atoms
- 30
- Formal charge
- 0
- Complexity
- 591
Experimental & physicochemical properties
LogP1.91
Physicochemical properties
- storage temp.
- 2 · 2-8°C
- FDA UNII
- 350 B5LO1J · L350B5LO1J
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P264, P270, P273, P301+P317, P330, P391, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 38 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Chemistry & industry
Applications
UsesBX 471 iS A C-C chemokine receptor 1(CCR1) antagonist. The CCR1 is implicated in diseases such as multiple myeloma, rheumatoid arthritis, and multiple sclerosis and therefore BX 471 may be used in treatment of such diseases.
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Compound notes
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