General Information of the Compound
| Compound ID |
CP0419428
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
US10112937, Example 97
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C18H13ClF3N5O
|
||||||||||||||||||
| Molecular Weight |
407.783
|
||||||||||||||||||
| Canonical SMILES |
FC(F)(F)c1cccc(C(=O)N2CCc3c(C2)[nH]nc3-c2cnccn2)c1Cl
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C18H13ClF3N5O/c19-15-11(2-1-3-12(15)18(20,21)22)17(28)27-7-4-10-14(9-27)25-26-16(10)13-8-23-5-6-24-13/h1-3,5-6,8H,4,7,9H2,(H,25,26)
Show/Hide
|
||||||||||||||||||
| InChIKey |
KKHBCURVXZFVPV-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