General Information of the Compound
Compound ID
CP0387766
Compound Name
(S)-N-(2,4-dichlorobenzyl)-N-(pyrrolidin-3-yl)cyclopropanecarboxamide
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Structure
Formula
C15H18Cl2N2O
Molecular Weight
313.228
Canonical SMILES
Clc1ccc(CN([C@H]2CCNC2)C(=O)C2CC2)c(Cl)c1
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InChI
InChI=1S/C15H18Cl2N2O/c16-12-4-3-11(14(17)7-12)9-19(13-5-6-18-8-13)15(20)10-1-2-10/h3-4,7,10,13,18H,1-2,5-6,8-9H2/t13-/m0/s1
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InChIKey
ABWNRPAQIBGXIY-ZDUSSCGKSA-N
Physicochemical Property
logP
3.0939
Rotatable Bonds
4
Heavy Atom Count
20
Polar Areas
32.34
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
2
Complexity
20

"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: 11580456
SID: 16682871
ChEMBL ID
CHEMBL512472
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: 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 = 25 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 = 38 nM
   TI
   LI
   LO
   TS