General Information of the Compound
Compound ID
CP0372293
Compound Name
(R)-3-(2-chlorophenyl)-N-(1-(3-methoxyphenyl)ethyl)propan-1-amine
    Show/Hide
Structure
Formula
C18H22ClNO
Molecular Weight
303.833
Canonical SMILES
COc1cccc(c1)[C@@H](C)NCCCc1ccccc1Cl
    Show/Hide
InChI
InChI=1S/C18H22ClNO/c1-14(16-8-5-10-17(13-16)21-2)20-12-6-9-15-7-3-4-11-18(15)19/h3-5,7-8,10-11,13-14,20H,6,9,12H2,1-2H3/t14-/m1/s1
    Show/Hide
InChIKey
ZVQUCWXZCKWZBP-CQSZACIVSA-N
CAS
148717-54-8
Physicochemical Property
logP
4.632
Rotatable Bonds
7
Heavy Atom Count
21
Polar Areas
21.26
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
2
Complexity
21

"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).

    Show/Hide
Click to Show/Hide the External Link(s) of This Compound
PubChem ID
CID: 158797
SID: 14776285
ChEMBL ID
CHEMBL292376
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
CL000011 CHO Cricetulus griseus (Chinese hamster)  1
1
EC50 = 80 nM
   TI
   LI
   LO
   TS
CL000006 HEK293 Homo sapiens (Human)  1
1
EC50 = 194 nM
   TI
   LI
   LO
   TS