General Information of the Compound
Compound ID
CP0468511
Compound Name
3-((dimethylamino)methyl)-N,N-dimethyl-4-(4-(trifluoromethoxy)phenoxy)benzamide
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Structure
Formula
C19H21F3N2O3
Molecular Weight
382.382
Canonical SMILES
CN(C)Cc1cc(ccc1Oc1ccc(OC(F)(F)F)cc1)C(=O)N(C)C
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InChI
InChI=1S/C19H21F3N2O3/c1-23(2)12-14-11-13(18(25)24(3)4)5-10-17(14)26-15-6-8-16(9-7-15)27-19(20,21)22/h5-11H,12H2,1-4H3
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InChIKey
WXULFWHQRUUESN-UHFFFAOYSA-N
Physicochemical Property
logP
4.1409
Rotatable Bonds
6
Heavy Atom Count
27
Polar Areas
42.01
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
4
Complexity
27

"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: 44568379
ChEMBL ID
CHEMBL502129
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 > 10000 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 = 510 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 = 100 nM
   TI
   LI
   LO
   TS