General Information of the Compound
Compound ID
CP0546361
Compound Name
(1S,2R,6R,7R)-5-pyridin-3-yl-N-pyrimidin-2-yl-3-oxa-4-azatricyclo[5.2.1.02,6]dec-4-ene-2-carboxamide
    Show/Hide
Structure
Formula
C18H17N5O2
Molecular Weight
335.367
Canonical SMILES
O=C(Nc1ncccn1)[C@]12ON=C([C@H]1[C@@H]1CC[C@H]2C1)c1cccnc1
    Show/Hide
InChI
InChI=1S/C18H17N5O2/c24-16(22-17-20-7-2-8-21-17)18-13-5-4-11(9-13)14(18)15(23-25-18)12-3-1-6-19-10-12/h1-3,6-8,10-11,13-14H,4-5,9H2,(H,20,21,22,24)/t11-,13+,14-,18-/m1/s1
    Show/Hide
InChIKey
NNFSUSXMQQHKTB-BFPDHSSHSA-N
Physicochemical Property
logP
2.0295
Rotatable Bonds
3
Heavy Atom Count
25
Polar Areas
89.36
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
6
Complexity
25

"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: 168293046
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 = 179 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 = 7714 nM
   TI
   LI
   LO
   TS