General Information of the Compound
| Compound ID |
CP0410713
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
[(4aR,8aS)-4-[4-(dipropylamino)-6,7-dimethoxyquinazolin-2-yl]-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]-(furan-2-yl)methanone
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C29H39N5O4
|
||||||||||||||||||
| Molecular Weight |
521.662
|
||||||||||||||||||
| Canonical SMILES |
CCCN(CCC)c1nc(nc2cc(OC)c(OC)cc12)N1CCN([C@H]2CCCC[C@@H]12)C(=O)c1ccco1
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C29H39N5O4/c1-5-13-32(14-6-2)27-20-18-25(36-3)26(37-4)19-21(20)30-29(31-27)34-16-15-33(22-10-7-8-11-23(22)34)28(35)24-12-9-17-38-24/h9,12,17-19,22-23H,5-8,10-11,13-16H2,1-4H3/t22-,23+/m0/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
PGMSQKAWALUURX-XZOQPEGZSA-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