General Information of the Compound
Compound ID
CP0451465
Compound Name
US10112937, Example 234
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Structure
Formula
C19H18ClF3N6O
Molecular Weight
438.841
Canonical SMILES
CC1NC(=NC=C1)n1nnc2[C@@H](C)N(CCc12)C(=O)c1cccc(c1Cl)C(F)(F)F
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InChI
InChI=1S/C19H18ClF3N6O/c1-10-6-8-24-18(25-10)29-14-7-9-28(11(2)16(14)26-27-29)17(30)12-4-3-5-13(15(12)20)19(21,22)23/h3-6,8,10-11H,7,9H2,1-2H3,(H,24,25)/t10?,11-/m1/s1
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InChIKey
FUXFJFICKFOAPF-RRKGBCIJSA-N
Physicochemical Property
logP
3.4193
Rotatable Bonds
1
Heavy Atom Count
30
Polar Areas
75.41
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
6
Complexity
30

"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: 90410149
ChEMBL ID
CHEMBL4107661
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 = 199.5 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 = 1995.3 nM
   TI
   LI
   LO
   TS