General Information of the Compound
Compound ID
CP0528646
Compound Name
2-[4-(2-Chloro-phenyl)-piperazin-1-ylmethyl]-1H-indole-5-carbonitrile
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Structure
Formula
C20H19ClN4
Molecular Weight
350.853
Canonical SMILES
Clc1ccccc1N1CCN(Cc2cc3cc(ccc3[nH]2)C#N)CC1
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InChI
InChI=1S/C20H19ClN4/c21-18-3-1-2-4-20(18)25-9-7-24(8-10-25)14-17-12-16-11-15(13-22)5-6-19(16)23-17/h1-6,11-12,23H,7-10,14H2
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InChIKey
RALJYNLSBJABSL-UHFFFAOYSA-N
Physicochemical Property
logP
4.01518
Rotatable Bonds
3
Heavy Atom Count
25
Polar Areas
46.06
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
3
Complexity
25

"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: 10498094
SID: 15523019
ChEMBL ID
CHEMBL141035
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: PT01005, D(2) dopamine receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO Cricetulus griseus (Chinese hamster)  2
1
Ki = 950 nM
   TI
   LI
   LO
   TS
2
Ki = 2300 nM
   TI
   LI
   LO
   TS
Protein ID: PT00943, D(3) dopamine receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO Cricetulus griseus (Chinese hamster)  1
1
Ki = 1700 nM
   TI
   LI
   LO
   TS
Protein ID: PT01161, D(4) dopamine receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO Cricetulus griseus (Chinese hamster)  1
1
Ki = 1.4 nM
   TI
   LI
   LO
   TS