General Information of the Compound
Compound ID
CP0121158
Compound Name
6-[(2-methoxyphenyl)-pyridin-3-ylmethyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one
    Show/Hide
Structure
Formula
C24H22N2O2
Molecular Weight
370.452
Canonical SMILES
COc1ccccc1C(c1cccnc1)c1cc2CCN3c2c(CCC3=O)c1
    Show/Hide
InChI
InChI=1S/C24H22N2O2/c1-28-21-7-3-2-6-20(21)23(18-5-4-11-25-15-18)19-13-16-8-9-22(27)26-12-10-17(14-19)24(16)26/h2-7,11,13-15,23H,8-10,12H2,1H3
    Show/Hide
InChIKey
ZFAYMNZFQOEKNJ-UHFFFAOYSA-N
Physicochemical Property
logP
4.1057
Rotatable Bonds
4
Heavy Atom Count
28
Polar Areas
42.43
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
3
Complexity
28

"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: 71521716
SID: 163514615
ChEMBL ID
CHEMBL2312969
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: PT03119, Cytochrome P450 11B1, mitochondrial
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000170 V79MZ Cricetulus griseus (Chinese hamster)  1
1
IC50 = 2270 nM
   TI
   LI
   LO
   TS
Protein ID: PT03120, Cytochrome P450 11B2, mitochondrial
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000170 V79MZ Cricetulus griseus (Chinese hamster)  1
1
IC50 > 5000 nM
   TI
   LI
   LO
   TS