General Information of the Compound
| Compound ID |
CP0572872
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
(1S,2R,6R,7R)-N-(4-cyanophenyl)-5-pyridin-3-yl-3-oxa-4-azatricyclo[5.2.1.02,6]dec-4-ene-2-carboxamide
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C21H18N4O2
|
||||||||||||||||||
| Molecular Weight |
358.401
|
||||||||||||||||||
| Canonical SMILES |
O=C(Nc1ccc(cc1)C#N)[C@]12ON=C([C@H]1[C@@H]1CC[C@H]2C1)c1cccnc1
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C21H18N4O2/c22-11-13-3-7-17(8-4-13)24-20(26)21-16-6-5-14(10-16)18(21)19(25-27-21)15-2-1-9-23-12-15/h1-4,7-9,12,14,16,18H,5-6,10H2,(H,24,26)/t14-,16+,18-,21-/m1/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
KMLOCCONYLUVLW-HRWHDRTOSA-N
|
||||||||||||||||||
| Physicochemical Property |
"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 | |||||||||||||||||||
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
Protein ID: PT03120, Cytochrome P450 11B2, mitochondrial