General Information of the Compound
Compound ID
CP0469661
Compound Name
(+/-)-[3-[(2,3-Dichlorophenyl)oxy]-2-(methyloxy)propyl](1,1-dimethyl-2-[4-(methyloxy)phenyl]ethyl)amine
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Structure
Formula
C21H27Cl2NO3
Molecular Weight
412.357
Canonical SMILES
COC(CNC(C)(C)Cc1ccc(OC)cc1)COc1cccc(Cl)c1Cl
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InChI
InChI=1S/C21H27Cl2NO3/c1-21(2,12-15-8-10-16(25-3)11-9-15)24-13-17(26-4)14-27-19-7-5-6-18(22)20(19)23/h5-11,17,24H,12-14H2,1-4H3
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InChIKey
GLXMMOOGCALSDK-UHFFFAOYSA-N
Physicochemical Property
logP
5.0067
Rotatable Bonds
10
Heavy Atom Count
27
Polar Areas
39.72
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
4
Complexity
27

"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: 44186436
SID: 85181832
ChEMBL ID
CHEMBL488738
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: PT01916, Extracellular calcium-sensing receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 = 950 nM
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