General Information of the Compound
| Compound ID |
CP0547488
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
5-[(4R,9aR)-4-methyl-8-(5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-2-yl]quinoline-8-carbonitrile
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C26H29N7
|
||||||||||||||||||
| Molecular Weight |
439.567
|
||||||||||||||||||
| Canonical SMILES |
C[C@@H]1CN(C[C@@H]2CN(CCN12)c1cncc2CNCCc12)c1ccc(C#N)c2ncccc12
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C26H29N7/c1-18-15-32(24-5-4-19(11-27)26-23(24)3-2-7-30-26)17-21-16-31(9-10-33(18)21)25-14-29-13-20-12-28-8-6-22(20)25/h2-5,7,13-14,18,21,28H,6,8-10,12,15-17H2,1H3/t18-,21+/m1/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
RPHHNWILYSFFFK-NQIIRXRSSA-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: PT02160, Toll-like receptor 7
Protein ID: PT02546, Toll-like receptor 8
Protein ID: PT01922, Toll-like receptor 9