General Information of the Compound
Compound ID
CP0178124
Compound Name
[2-chloro-3-(trifluoromethyl)phenyl]-(8-methyl-3-pyrazin-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methanone
    Show/Hide
Structure
Formula
C18H14ClF3N6O
Molecular Weight
422.798
Canonical SMILES
CC1N(CCn2c1nnc2-c1cnccn1)C(=O)c1cccc(c1Cl)C(F)(F)F
    Show/Hide
InChI
InChI=1S/C18H14ClF3N6O/c1-10-15-25-26-16(13-9-23-5-6-24-13)28(15)8-7-27(10)17(29)11-3-2-4-12(14(11)19)18(20,21)22/h2-6,9-10H,7-8H2,1H3
    Show/Hide
InChIKey
ZAJVOXZSUBHRRY-UHFFFAOYSA-N
Physicochemical Property
logP
3.6243
Rotatable Bonds
2
Heavy Atom Count
29
Polar Areas
76.8
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
6
Complexity
29

"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
CID: 118950384
ChEMBL ID
CHEMBL3604328
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
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000094 1321N1 Homo sapiens (Human)  1
1
IC50 = 55 nM
   TI
   LI
   LO
   TS