General Information of the Compound
Compound ID
CP0160210
Compound Name
N-[4-[4-(2-chlorophenyl)piperazin-1-yl]butyl]naphthalene-2-carboxamide
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Structure
Formula
C25H28ClN3O
Molecular Weight
421.972
Canonical SMILES
Clc1ccccc1N1CCN(CCCCNC(=O)c2ccc3ccccc3c2)CC1
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InChI
InChI=1S/C25H28ClN3O/c26-23-9-3-4-10-24(23)29-17-15-28(16-18-29)14-6-5-13-27-25(30)22-12-11-20-7-1-2-8-21(20)19-22/h1-4,7-12,19H,5-6,13-18H2,(H,27,30)
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InChIKey
NORQFMPKBRSFFC-UHFFFAOYSA-N
Physicochemical Property
logP
4.8254
Rotatable Bonds
7
Heavy Atom Count
30
Polar Areas
35.58
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
3
Complexity
30

"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: 11384664
SID: 16478690
ChEMBL ID
CHEMBL218203
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
CL000006 HEK293 Homo sapiens (Human)  1
1
Ki = 238 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 Ki = 457.09 nM
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)  2
1
Ki = 0.7 nM
   TI
   LI
   LO
   TS
2
Ki = 1 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 = 199.53 nM
   TI
   LI
   LO
   TS