General Information of the Compound
Compound ID
CP0456467
Compound Name
(S)-2-(3-(1-(1H-indol-2-yl)-2-methylpropan-2-ylamino)-2-hydroxypropoxy)benzonitrile
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Structure
Formula
C22H25N3O2
Molecular Weight
363.461
Canonical SMILES
CC(C)(Cc1cc2ccccc2[nH]1)NC[C@H](O)COc1ccccc1C#N
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InChI
InChI=1S/C22H25N3O2/c1-22(2,12-18-11-16-7-3-5-9-20(16)25-18)24-14-19(26)15-27-21-10-6-4-8-17(21)13-23/h3-11,19,24-26H,12,14-15H2,1-2H3/t19-/m0/s1
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InChIKey
AXRVCNULDRURKD-IBGZPJMESA-N
Physicochemical Property
logP
3.39018
Rotatable Bonds
8
Heavy Atom Count
27
Polar Areas
81.07
Hydrogen Bond Donor Count
3
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: 44405808
ChEMBL ID
CHEMBL371936
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
CL000425 TT Homo sapiens (Human)  1
1
IC50 = 100 nM
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   LI
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