General Information of the Compound
| Compound ID |
CP0861656
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
US9096596, 99
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C21H19ClF3N5O
|
||||||||||||||||||
| Molecular Weight |
449.864
|
||||||||||||||||||
| Canonical SMILES |
CCc1nc2c(c(-c3ccn[nH]3)n1)C[C@@H](C)N(C(=O)c1cccc(C(F)(F)F)c1Cl)C2
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C21H19ClF3N5O/c1-3-17-27-16-10-30(11(2)9-13(16)19(28-17)15-7-8-26-29-15)20(31)12-5-4-6-14(18(12)22)21(23,24)25/h4-8,11H,3,9-10H2,1-2H3,(H,26,29)/t11-/m1/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
FJPQFBHNHODIJH-LLVKDONJSA-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: PT03917, P2X purinoceptor 7
Protein ID: PT01449, P2X purinoceptor 7