General Information of the Compound
Compound ID
CP0400383
Compound Name
1-(2-methoxyphenyl)-4-[4-(1-naphthalen-2-yltriazol-4-yl)butyl]piperazine
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Structure
Formula
C27H31N5O
Molecular Weight
441.579
Canonical SMILES
COc1ccccc1N1CCN(CCCCc2cn(nn2)-c2ccc3ccccc3c2)CC1
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InChI
InChI=1S/C27H31N5O/c1-33-27-12-5-4-11-26(27)31-18-16-30(17-19-31)15-7-6-10-24-21-32(29-28-24)25-14-13-22-8-2-3-9-23(22)20-25/h2-5,8-9,11-14,20-21H,6-7,10,15-19H2,1H3
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InChIKey
JNNUNYQLZKWFQJ-UHFFFAOYSA-N
Physicochemical Property
logP
4.574
Rotatable Bonds
8
Heavy Atom Count
33
Polar Areas
46.42
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
6
Complexity
33

"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: 122180568
ChEMBL ID
CHEMBL3588913
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 = 31.5 nM
   TI
   LI
   LO
   TS
Protein ID: PT00943, D(3) dopamine receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
Ki = 2.93 nM
   TI
   LI
   LO
   TS
Protein ID: PT01161, D(4) dopamine receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
Ki = 299 nM
   TI
   LI
   LO
   TS