General Information of the Compound
| Compound ID |
CP0446804
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
1-[(4aR,8aS)-4-(4-amino-6,7-dimethoxyquinazolin-2-yl)-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C20H27N5O3
|
||||||||||||||||||
| Molecular Weight |
385.468
|
||||||||||||||||||
| Canonical SMILES |
COc1cc2nc(nc(N)c2cc1OC)N1CCN([C@H]2CCCC[C@@H]12)C(C)=O
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C20H27N5O3/c1-12(26)24-8-9-25(16-7-5-4-6-15(16)24)20-22-14-11-18(28-3)17(27-2)10-13(14)19(21)23-20/h10-11,15-16H,4-9H2,1-3H3,(H2,21,22,23)/t15-,16+/m0/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
MTCUHQIMOONOQK-JKSUJKDBSA-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 | |||||||||||||||||||
| ChEMBL 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: PT01089, Alpha-1A adrenergic receptor
Protein ID: PT01007, Alpha-1B adrenergic receptor
Protein ID: PT01004, Alpha-1D adrenergic receptor