General Information of the Compound
Compound ID
CP0483497
Compound Name
US10112937, Example 170
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Structure
Formula
C18H16ClF3N6O
Molecular Weight
424.814
Canonical SMILES
C[C@@H]1N(CCc2c1nnn2-c1ccn(C)n1)C(=O)c1cccc(c1Cl)C(F)(F)F
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InChI
InChI=1S/C18H16ClF3N6O/c1-10-16-13(28(25-23-16)14-7-8-26(2)24-14)6-9-27(10)17(29)11-4-3-5-12(15(11)19)18(20,21)22/h3-5,7-8,10H,6,9H2,1-2H3/t10-/m0/s1
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InChIKey
AGGKPMUJDBNGSM-JTQLQIEISA-N
Physicochemical Property
logP
3.4325
Rotatable Bonds
2
Heavy Atom Count
29
Polar Areas
68.84
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).

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PubChem ID
CID: 90408966
ChEMBL ID
CHEMBL3983427
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 = 8.9 nM
   TI
   LI
   LO
   TS
Protein ID: PT03917, P2X purinoceptor 7
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000094 1321N1 Homo sapiens (Human)  1
1
IC50 = 10.2 nM
   TI
   LI
   LO
   TS