General Information of the Compound
| Compound ID |
CP0535145
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
5-[(4S)-8-[5-[(6R)-6-amino-1,4-oxazepan-4-yl]-3-methylpyridin-2-yl]-4-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-2-yl]-2-deuterioquinoline-8-carbonitrile
Show/Hide
|
||||||||||||||||||
| Formula |
C29H36N8O
|
||||||||||||||||||
| Molecular Weight |
513.6681018
|
||||||||||||||||||
| Canonical SMILES |
[2H]c1ccc2c(ccc(C#N)c2n1)N1C[C@H](C)N2CCN(CC2C1)c1ncc(cc1C)N1CCOC[C@H](N)C1
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C29H36N8O/c1-20-12-24(34-10-11-38-19-23(31)16-34)14-33-29(20)35-8-9-37-21(2)15-36(18-25(37)17-35)27-6-5-22(13-30)28-26(27)4-3-7-32-28/h3-7,12,14,21,23,25H,8-11,15-19,31H2,1-2H3/t21-,23+,25?/m0/s1/i7D
Show/Hide
|
||||||||||||||||||
| InChIKey |
PJUOJPXHYBNVRJ-NCPGKPPMSA-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 | |||||||||||||||||||
| 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