General Information of the Compound
| Compound ID |
CP0548522
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
1-[(4aS,8S,8aR)-8-[(3S)-3-hydroxypyrrolidin-1-yl]-4-(1,2-oxazol-3-ylmethylsulfonyl)-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]-2-(4-chloro-3-fluorophenyl)ethanone
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C24H30ClFN4O5S
|
||||||||||||||||||
| Molecular Weight |
541.045
|
||||||||||||||||||
| Canonical SMILES |
O[C@H]1CCN(C1)[C@H]1CCC[C@H]2[C@@H]1N(CCN2S(=O)(=O)Cc1ccon1)C(=O)Cc1ccc(Cl)c(F)c1
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C24H30ClFN4O5S/c25-19-5-4-16(12-20(19)26)13-23(32)29-9-10-30(36(33,34)15-17-7-11-35-27-17)22-3-1-2-21(24(22)29)28-8-6-18(31)14-28/h4-5,7,11-12,18,21-22,24,31H,1-3,6,8-10,13-15H2/t18-,21-,22-,24+/m0/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
NJSKOJQKBUYUOH-GDXZIDHASA-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