General Information of the Compound
| Compound ID |
CP0544417
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
US10112937, Example 113
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C19H15ClF3N5O
|
||||||||||||||||||
| Molecular Weight |
421.81
|
||||||||||||||||||
| Canonical SMILES |
Cn1nc2CN(CCc2c1-c1cncnc1)C(=O)c1cccc(c1Cl)C(F)(F)F
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C19H15ClF3N5O/c1-27-17(11-7-24-10-25-8-11)12-5-6-28(9-15(12)26-27)18(29)13-3-2-4-14(16(13)20)19(21,22)23/h2-4,7-8,10H,5-6,9H2,1H3
Show/Hide
|
||||||||||||||||||
| InChIKey |
VTVJFJRREFXZQQ-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
Protein ID: PT01449, P2X purinoceptor 7
Protein ID: PT03917, P2X purinoceptor 7