General Information of the Compound
Compound ID
CP0443614
Compound Name
(R)-3,4-dichloro-N-ethyl-2-methyl-N-(pyrrolidin-3-yl)benzamide
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Structure
Formula
C14H18Cl2N2O
Molecular Weight
301.217
Canonical SMILES
CCN([C@@H]1CCNC1)C(=O)c1ccc(Cl)c(Cl)c1C
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InChI
InChI=1S/C14H18Cl2N2O/c1-3-18(10-6-7-17-8-10)14(19)11-4-5-12(15)13(16)9(11)2/h4-5,10,17H,3,6-8H2,1-2H3/t10-/m1/s1
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InChIKey
XQHYQPRYOHIDGH-SNVBAGLBSA-N
Physicochemical Property
logP
3.12582
Rotatable Bonds
3
Heavy Atom Count
19
Polar Areas
32.34
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
2
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: 45487726
ChEMBL ID
CHEMBL571536
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 > 40000 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 = 17400 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 = 10 nM
   TI
   LI
   LO
   TS