General Information of the Compound
Compound ID
CP0468510
Compound Name
(2-(3,4-dichlorobenzyl)phenyl)-N,N-dimethylmethanamine
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Structure
Formula
C16H17Cl2N
Molecular Weight
294.225
Canonical SMILES
CN(C)Cc1ccccc1Cc1ccc(Cl)c(Cl)c1
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InChI
InChI=1S/C16H17Cl2N/c1-19(2)11-14-6-4-3-5-13(14)9-12-7-8-15(17)16(18)10-12/h3-8,10H,9,11H2,1-2H3
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InChIKey
RVVDMQMBQDIWKD-UHFFFAOYSA-N
Physicochemical Property
logP
4.6458
Rotatable Bonds
4
Heavy Atom Count
19
Polar Areas
3.24
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
1
Complexity
19

"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: 44568653
ChEMBL ID
CHEMBL491268
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 = 320 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 = 1300 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 = 5 nM
   TI
   LI
   LO
   TS