General Information of the Compound
Compound ID
CP0442457
Compound Name
1-(3,4-dichlorophenyl)-2-pyrrolidin-1-yl-butan-1-one
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Structure
Formula
C14H17Cl2NO
Molecular Weight
286.202
Canonical SMILES
CCC(N1CCCC1)C(=O)c1ccc(Cl)c(Cl)c1
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InChI
InChI=1S/C14H17Cl2NO/c1-2-13(17-7-3-4-8-17)14(18)10-5-6-11(15)12(16)9-10/h5-6,9,13H,2-4,7-8H2,1H3
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InChIKey
DZULEPZTNHLZTO-UHFFFAOYSA-N
Physicochemical Property
logP
4.0505
Rotatable Bonds
4
Heavy Atom Count
18
Polar Areas
20.31
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
2
Complexity
18

"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: 11231488
SID: 16315258
ChEMBL ID
CHEMBL201978
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)  2
1
IC50 = 55 nM
   TI
   LI
   LO
   TS
2
Ki = 28.8 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)  2
1
IC50 = 18.5 nM
   TI
   LI
   LO
   TS
2
Ki = 262 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)  2
1
IC50 = 441 nM
   TI
   LI
   LO
   TS
2
Ki = 810 nM
   TI
   LI
   LO
   TS