General Information of the Compound
| Compound ID |
CP0457662
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
US10028961, Compound 268
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C18H22F3N7
|
||||||||||||||||||
| Molecular Weight |
393.417
|
||||||||||||||||||
| Canonical SMILES |
C[C@@H](Nc1nc(N[C@H](C)C2CC2)nc(n1)-c1nccc(n1)C(F)(F)F)C1CC1
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C18H22F3N7/c1-9(11-3-4-11)23-16-26-15(14-22-8-7-13(25-14)18(19,20)21)27-17(28-16)24-10(2)12-5-6-12/h7-12H,3-6H2,1-2H3,(H2,23,24,26,27,28)/t9-,10-/m1/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
DDVPWDBXRXZEBC-NXEZZACHSA-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: PT02997, Isocitrate dehydrogenase [NADP] cytoplasmic
Cell-based Assay
Protein ID: PT03648, Isocitrate dehydrogenase [NADP], mitochondrial