General Information of the Compound
| Compound ID |
CP0450660
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
US10028961, Compound 350
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C21H18F5N9
|
||||||||||||||||||
| Molecular Weight |
491.428
|
||||||||||||||||||
| Canonical SMILES |
FC(F)(F)c1ccn(n1)-c1nc(N[C@@H]2CCC(F)(F)C2)nc(Nc2ccnc(c2)C2(CC2)C#N)n1
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C21H18F5N9/c22-20(23)4-1-13(10-20)30-17-31-16(29-12-2-7-28-15(9-12)19(11-27)5-6-19)32-18(33-17)35-8-3-14(34-35)21(24,25)26/h2-3,7-9,13H,1,4-6,10H2,(H2,28,29,30,31,32,33)/t13-/m1/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
WFGLMCWPQJGAJJ-CYBMUJFWSA-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