General Information of the Compound
Compound ID
CP0709872
Compound Name
2-(4-bromo-2,5-dimethoxyphenyl)-N-(2-fluoro-3-methoxybenzyl)ethanamine
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Structure
Formula
C18H21BrFNO3
Molecular Weight
398.272
Canonical SMILES
COc1cc(CCNCc2cccc(OC)c2F)c(OC)cc1Br
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InChI
InChI=1S/C18H21BrFNO3/c1-22-15-6-4-5-13(18(15)20)11-21-8-7-12-9-17(24-3)14(19)10-16(12)23-2/h4-6,9-10,21H,7-8,11H2,1-3H3
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InChIKey
GXBUJLFNLNQTNI-UHFFFAOYSA-N
Physicochemical Property
logP
3.9463
Rotatable Bonds
8
Heavy Atom Count
24
Polar Areas
39.72
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
4
Complexity
24

"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: 122180974
ChEMBL ID
CHEMBL3589595
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: PT00825, 5-hydroxytryptamine receptor 2A
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
EC50 = 104.71 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 Ki = 3.311 nM
Protein ID: PT00939, 5-hydroxytryptamine receptor 2C
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
EC50 = 281.84 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 Ki = 56.23 nM