General Information of the Compound
Compound ID
CP0353786
Compound Name
2-(2-(5-bromo-2-methoxyphenethyl)-3-fluorophenyl)-4,5-dihydro-1H-imidazole
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Synonyms
2-[2-[2-(5-bromo-2-methoxyphenyl)-ethyl]-3-fluorophenyl]-4,5-dihydro-1h-imidazole
2-{2-[2-(5-Bromo-2-methoxy-phenyl)-ethyl]-3-fluoro-phenyl}-4,5-dihydro-1H-imidazole
BDBM50142895
CHEMBL40711
ML-253764
SCHEMBL3728758
ZINC3938671
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Structure
Formula
C18H18BrFN2O
Molecular Weight
377.257
Canonical SMILES
COc1ccc(Br)cc1CCc1c(F)cccc1C1=NCCN1
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InChI
InChI=1S/C18H18BrFN2O/c1-23-17-8-6-13(19)11-12(17)5-7-14-15(3-2-4-16(14)20)18-21-9-10-22-18/h2-4,6,8,11H,5,7,9-10H2,1H3,(H,21,22)
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InChIKey
WCPPZGPJRHLSKP-UHFFFAOYSA-N
Physicochemical Property
logP
3.7318
Rotatable Bonds
5
Heavy Atom Count
23
Polar Areas
33.62
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
3
Complexity
23

"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: 9842665
SID: 14804393
ChEMBL ID
CHEMBL40711
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: PT00914, Melanocortin receptor 4
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  20
1
IC50 = 160 nM
   TI
   LI
   LO
   TS
2
IC50 = 355 nM
   TI
   LI
   LO
   TS
3
IC50 = 560 nM
   TI
   LI
   LO
   TS
4
IC50 = 708 nM
   TI
   LI
   LO
   TS
5
IC50 = 1030 nM
   TI
   LI
   LO
   TS
6
IC50 = 2708 nM
   TI
   LI
   LO
   TS
7
IC50 = 2860 nM
   TI
   LI
   LO
   TS
8
IC50 = 2900 nM
   TI
   LI
   LO
   TS
9
IC50 = 3770 nM
   TI
   LI
   LO
   TS
10
IC50 = 6190 nM
   TI
   LI
   LO
   TS
11
Ki = 120 nM
   TI
   LI
   LO
   TS
12
Ki = 151 nM
   TI
   LI
   LO
   TS
13
Ki = 160 nM
   TI
   LI
   LO
   TS
14
Ki = 300 nM
   TI
   LI
   LO
   TS
15
Ki = 560 nM
   TI
   LI
   LO
   TS
16
Ki = 870 nM
   TI
   LI
   LO
   TS
17
Ki = 890 nM
   TI
   LI
   LO
   TS
18
Ki = 1820 nM
   TI
   LI
   LO
   TS
19
Ki = 2100 nM
   TI
   LI
   LO
   TS
20
Ki = 2990 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 160 nM
Clinical Information about the Compound
Drug 1 ( ML-253764 )
Drug Name ML-253764
Target(s)
Melanocortin receptor 4 (MC4R)
Inhibitor