General Information of the Compound
Compound ID
CP0364813
Compound Name
4-(4-chloro-2-methylphenoxy)-N-methyl-3-(methylaminomethyl)benzamide
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Structure
Formula
C17H19ClN2O2
Molecular Weight
318.804
Canonical SMILES
CNCc1cc(ccc1Oc1ccc(Cl)cc1C)C(=O)NC
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InChI
InChI=1S/C17H19ClN2O2/c1-11-8-14(18)5-7-15(11)22-16-6-4-12(17(21)20-3)9-13(16)10-19-2/h4-9,19H,10H2,1-3H3,(H,20,21)
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InChIKey
IHBJHLUWGRKAPP-UHFFFAOYSA-N
Physicochemical Property
logP
3.51972
Rotatable Bonds
5
Heavy Atom Count
22
Polar Areas
50.36
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
3
Complexity
22

"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: 44455619
ChEMBL ID
CHEMBL404317
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 = 387 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 = 26 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 = 14 nM
   TI
   LI
   LO
   TS