General Information of the Compound
Compound ID
CP0574549
Compound Name
(1S,2R,6R,7R)-N-(4-methylphenyl)-5-pyridin-3-yl-3-oxa-4-azatricyclo[5.2.1.02,6]dec-4-ene-2-carboxamide
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Structure
Formula
C21H21N3O2
Molecular Weight
347.418
Canonical SMILES
Cc1ccc(NC(=O)[C@]23ON=C([C@H]2[C@@H]2CC[C@H]3C2)c2cccnc2)cc1
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InChI
InChI=1S/C21H21N3O2/c1-13-4-8-17(9-5-13)23-20(25)21-16-7-6-14(11-16)18(21)19(24-26-21)15-3-2-10-22-12-15/h2-5,8-10,12,14,16,18H,6-7,11H2,1H3,(H,23,25)/t14-,16+,18-,21-/m1/s1
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InChIKey
QTQGVRORJQFHEJ-HRWHDRTOSA-N
Physicochemical Property
logP
3.54792
Rotatable Bonds
3
Heavy Atom Count
26
Polar Areas
63.58
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
4
Complexity
26

"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).

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PubChem ID
CID: 168286129
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 = 128 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 = 6221 nM
   TI
   LI
   LO
   TS