General Information of the Compound
Compound ID
CP0381886
Compound Name
(1R,3S,5R)-5-Phenyl-3-p-tolyl-7-aza-tricyclo[5.3.0.0*4,8*]decan-5-ol
    Show/Hide
Structure
Formula
C22H25NO
Molecular Weight
319.448
Canonical SMILES
Cc1ccc(cc1)[C@H]1C[C@H]2CCC3C1[C@](O)(CN23)c1ccccc1
    Show/Hide
InChI
InChI=1S/C22H25NO/c1-15-7-9-16(10-8-15)19-13-18-11-12-20-21(19)22(24,14-23(18)20)17-5-3-2-4-6-17/h2-10,18-21,24H,11-14H2,1H3/t18-,19-,20?,21?,22+/m1/s1
    Show/Hide
InChIKey
VMBSZAVHWRUISI-KRCSLNALSA-N
Physicochemical Property
logP
3.83292
Rotatable Bonds
2
Heavy Atom Count
24
Polar Areas
23.47
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
2
Complexity
24

"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: 10245407
SID: 15248256
ChEMBL ID
CHEMBL321067
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 = 89 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 = 11 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 = 7.9 nM
   TI
   LI
   LO
   TS