General Information of the Compound
Compound ID
CP0904711
Compound Name
1-naphthyl N-[4-[4-(o-tolyl)piperazin-1-yl]butyl]carbamate hydrochloride
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Structure
Formula
C26H32ClN3O2
Molecular Weight
454.014
Canonical SMILES
Cc1ccccc1N1CCN(CCCCNC(=O)Oc2cccc3ccccc23)CC1.Cl
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InChI
InChI=1S/C26H31N3O2.ClH/c1-21-9-2-5-13-24(21)29-19-17-28(18-20-29)16-7-6-15-27-26(30)31-25-14-8-11-22-10-3-4-12-23(22)25;/h2-5,8-14H,6-7,15-20H2,1H3,(H,27,30);1H
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InChIKey
RNBFGBOJPIEKSK-UHFFFAOYSA-N
Physicochemical Property
logP
5.26082
Rotatable Bonds
7
Heavy Atom Count
32
Polar Areas
44.81
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
4
Complexity
32

"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: 127047182
ChEMBL ID
CHEMBL3799147
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: PT01298, Cannabinoid receptor 1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO Cricetulus griseus (Chinese hamster)  1
1
EC50 = 340 nM
   TI
   LI
   LO
   TS
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
EC50 = 5300 nM
   TI
   LI
   LO
   TS
Protein ID: PT00943, D(3) dopamine receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000026 CHO-K1 Cricetulus griseus (Chinese hamster)  1
1
EC50 = 21.7 nM
   TI
   LI
   LO
   TS
Protein ID: PT01099, Fatty-acid amide hydrolase 1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 = 13 nM
   TI
   LI
   LO
   TS