General Information of the Compound
Compound ID
CP0215327
Compound Name
(R)-1-(2-(2-(4-(4-fluorobenzyl)-2-methylpiperazin-1-yl)-2-oxoethoxy)-5-chlorophenyl)urea hydrochloride
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Synonyms
(R)-1-(5-chloro-2-(2-(4-(4-fluorobenzyl)-2-methylpiperazin-1-yl)-2-oxoethoxy)phenyl)urea
217645-70-0
76K17ZG4ZN
BX 471
BX-471
BX-471 free base
BX-741
BX471
CHEMBL232656
CHEMBL535607
N-[5-chloro-2-[2-[(2R)-4-[(4-fluorophenyl)methyl]-2-methyl-1-piperazinyl]-2-oxoethoxy]phenyl]-Urea
UNII-76K17ZG4ZN
Urea, N-
Urea, N-[5-chloro-2-[2-[(2R)-4-[(4-fluorophenyl)methyl]-2-methyl-1-piperazinyl]-2-oxoethoxy]phenyl]-
ZK-811752
[5-chloro-2-[2-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-2-oxoethoxy]phenyl]urea
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Structure
Formula
C21H24ClFN4O3
Molecular Weight
434.899
Canonical SMILES
C[C@@H]1CN(Cc2ccc(F)cc2)CCN1C(=O)COc1ccc(Cl)cc1NC(N)=O
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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
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InChIKey
XQYASZNUFDVMFH-CQSZACIVSA-N
CAS
217645-70-0
Physicochemical Property
logP
3.0814
Rotatable Bonds
6
Heavy Atom Count
30
Polar Areas
87.9
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
4
Complexity
30

"RO5" indicates the cutoff set by lipinski's rule of five:

(1) Molecular weight less than 500 Dalton;

(2) xlogp less than 5;

(3) No more than 5 hbonddonor (Hydrogen Bond Donor Count);

(4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count);

(5) No more than 10 rotbonds (Rotatable Bond Count).

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PubChem ID
CID: 512282
SID: 14832479
ChEMBL ID
CHEMBL232656
Map of Molecular Bioactivity Related to the Compound
Map of Molecular Bioactivity Related to the Compound

Compound
Cell Line
Protein

Bioactivity Value:

<= 0.1 μM
> 0.1 μM and <= 10 μM
> 10 μM
Imprecise Activity
Table of Molecular Bioactivities Related to the Compound
Protein ID: PT01070, C-C chemokine receptor type 1
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000040 THP-1
 Cell Line Info 
Homo sapiens (Human)  3
1
IC50 = 1.1 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
2
IC50 = 1.5 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
3
IC50 = 18 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
CL000006 HEK293
 Cell Line Info 
Homo sapiens (Human)  1
1
IC50 = 5.5 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 31 nM
2 Kd = 1 nM
3 Ki = 1 nM
Clinical Information about the Compound
Drug 1 ( BX 471 )
Drug Name BX 471
Target(s)
C-C chemokine receptor type 1 (CCR1)
 Target Info 
Antagonist