General Information of the Compound
| Compound ID |
CP0880953
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
US9040534, 68
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C19H16ClF3N6O
|
||||||||||||||||||
| Molecular Weight |
436.825
|
||||||||||||||||||
| Canonical SMILES |
O=C1c2nnc(-c3cc[nH]n3)n2CC(C2CC2)N1Cc1cccc(C(F)(F)F)c1Cl
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C19H16ClF3N6O/c20-15-11(2-1-3-12(15)19(21,22)23)8-28-14(10-4-5-10)9-29-16(13-6-7-24-25-13)26-27-17(29)18(28)30/h1-3,6-7,10,14H,4-5,8-9H2,(H,24,25)
Show/Hide
|
||||||||||||||||||
| InChIKey |
CAEYVXRIRFNMEC-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