General Information of the Compound
| Compound ID |
CP0548930
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
US9012651, 176
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C16H16F3N3O
|
||||||||||||||||||
| Molecular Weight |
323.318
|
||||||||||||||||||
| Canonical SMILES |
OC1(CNCc2ccnc(n2)-c2ccc(cc2)C(F)(F)F)CC1
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C16H16F3N3O/c17-16(18,19)12-3-1-11(2-4-12)14-21-8-5-13(22-14)9-20-10-15(23)6-7-15/h1-5,8,20,23H,6-7,9-10H2
Show/Hide
|
||||||||||||||||||
| InChIKey |
NKKOYECPAHMSAX-UHFFFAOYSA-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