General Information of the Compound
Compound ID
CP0847327
Compound Name
(4-carbamoyl-1-naphthyl)-N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]carbamate hydrochloride
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Structure
Formula
C26H29Cl3N4O3
Molecular Weight
551.902
Canonical SMILES
Cl.NC(=O)c1ccc(OC(=O)NCCCCN2CCN(c3cccc(Cl)c3Cl)CC2)c2ccccc12
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InChI
InChI=1S/C26H28Cl2N4O3.ClH/c27-21-8-5-9-22(24(21)28)32-16-14-31(15-17-32)13-4-3-12-30-26(34)35-23-11-10-20(25(29)33)18-6-1-2-7-19(18)23;/h1-2,5-11H,3-4,12-17H2,(H2,29,33)(H,30,34);1H
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InChIKey
MELPQKYOKCNEFX-UHFFFAOYSA-N
Physicochemical Property
logP
5.3581
Rotatable Bonds
8
Heavy Atom Count
36
Polar Areas
87.9
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
5
Complexity
36

"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: 127047318
ChEMBL ID
CHEMBL3798211
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 = 270 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 = 2600 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 = 6.8 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 = 3.3 nM
   TI
   LI
   LO
   TS