General Information of the Compound
Compound ID
CP0807128
Compound Name
(S)-2-((S)-(2-chloro-4-fluorophenoxy)(phenyl)methyl)morpholine
    Show/Hide
Structure
Formula
C17H17ClFNO2
Molecular Weight
321.779
Canonical SMILES
Fc1ccc(O[C@@H](c2ccccc2)[C@@H]2CNCCO2)c(Cl)c1
    Show/Hide
InChI
InChI=1S/C17H17ClFNO2/c18-14-10-13(19)6-7-15(14)22-17(12-4-2-1-3-5-12)16-11-20-8-9-21-16/h1-7,10,16-17,20H,8-9,11H2/t16-,17-/m0/s1
    Show/Hide
InChIKey
ZHYJMAJSBAQRIU-IRXDYDNUSA-N
Physicochemical Property
logP
3.5876
Rotatable Bonds
4
Heavy Atom Count
22
Polar Areas
30.49
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
3
Complexity
22

"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: 44450211
ChEMBL ID
CHEMBL407732
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 = 1170 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
Ki = 12 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
Ki = 260 nM
   TI
   LI
   LO
   TS