General Information of the Compound
Compound ID
CP0435001
Compound Name
N-[3-(4-benzylpiperidin-1-yl)propyl]-2,2-bis(4-chlorophenyl)acetamide
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Structure
Formula
C29H32Cl2N2O
Molecular Weight
495.494
Canonical SMILES
Clc1ccc(cc1)C(C(=O)NCCCN1CCC(Cc2ccccc2)CC1)c1ccc(Cl)cc1
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InChI
InChI=1S/C29H32Cl2N2O/c30-26-11-7-24(8-12-26)28(25-9-13-27(31)14-10-25)29(34)32-17-4-18-33-19-15-23(16-20-33)21-22-5-2-1-3-6-22/h1-3,5-14,23,28H,4,15-21H2,(H,32,34)
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InChIKey
WMWWIRQFIVCLLM-UHFFFAOYSA-N
Physicochemical Property
logP
6.5863
Rotatable Bonds
9
Heavy Atom Count
34
Polar Areas
32.34
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
2
Complexity
34

"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: 122188500
ChEMBL ID
CHEMBL3612830
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: PT00884, Sodium-dependent dopamine transporter
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 = 1350 nM
   TI
   LI
   LO
   TS
Protein ID: PT01026, Sodium-dependent noradrenaline transporter
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 = 2020 nM
   TI
   LI
   LO
   TS
Protein ID: PT00871, Sodium-dependent serotonin transporter
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 = 7670 nM
   TI
   LI
   LO
   TS