General Information of the Compound
Compound ID
CP0165144
Compound Name
(3R)-3-[(S)-(3,5-dichlorophenoxy)-phenylmethyl]pyrrolidine
    Show/Hide
Structure
Formula
C17H17Cl2NO
Molecular Weight
322.235
Canonical SMILES
Clc1cc(Cl)cc(O[C@@H]([C@@H]2CCNC2)c2ccccc2)c1
    Show/Hide
InChI
InChI=1S/C17H17Cl2NO/c18-14-8-15(19)10-16(9-14)21-17(13-6-7-20-11-13)12-4-2-1-3-5-12/h1-5,8-10,13,17,20H,6-7,11H2/t13-,17-/m1/s1
    Show/Hide
InChIKey
MJNJOFYBUSUCSO-CXAGYDPISA-N
Physicochemical Property
logP
4.723
Rotatable Bonds
4
Heavy Atom Count
21
Polar Areas
21.26
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
2
Complexity
21

"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).

    Show/Hide
Click to Show/Hide the External Link(s) of This Compound
PubChem ID
CID: 44625571
SID: 87552658
ChEMBL ID
CHEMBL2337608
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
Ki = 158.49 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 = 3.162 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 = 0.7943 nM
   TI
   LI
   LO
   TS