General Information of the Compound
| Compound ID |
CP0468095
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
US10053462, 18
Show/Hide
|
||||||||||||||||||
| Synonyms |
PMID27724045-Compound-14
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C20H15ClF4N6O
|
||||||||||||||||||
| Molecular Weight |
466.826
|
||||||||||||||||||
| Canonical SMILES |
Fc1cnc(nc1)-c1nnc2[C@@H]3CCC[C@H](Cn12)N3C(=O)c1cccc(c1Cl)C(F)(F)F
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C20H15ClF4N6O/c21-15-12(4-2-5-13(15)20(23,24)25)19(32)31-11-3-1-6-14(31)17-28-29-18(30(17)9-11)16-26-7-10(22)8-27-16/h2,4-5,7-8,11,14H,1,3,6,9H2/t11-,14+/m1/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
OKEUHBTYCIUVSL-RISCZKNCSA-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: PT01449, P2X purinoceptor 7
Protein ID: PT03917, P2X purinoceptor 7
Clinical Information about the Compound