General Information of the Compound
Compound ID
CP0517770
Compound Name
US10112937, Example 429
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Structure
Formula
C17H13F4N7O2
Molecular Weight
423.33
Canonical SMILES
C[C@H]1Cc2c(CN1C(=O)c1ccnc(c1F)C(F)(F)F)nnn2-c1ncc(O)cn1
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InChI
InChI=1S/C17H13F4N7O2/c1-8-4-12-11(25-26-28(12)16-23-5-9(29)6-24-16)7-27(8)15(30)10-2-3-22-14(13(10)18)17(19,20)21/h2-3,5-6,8,29H,4,7H2,1H3/t8-/m0/s1
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InChIKey
MZYGBKZJGACDQF-QMMMGPOBSA-N
Physicochemical Property
logP
1.9028
Rotatable Bonds
2
Heavy Atom Count
30
Polar Areas
109.92
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
8
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: 117614925
ChEMBL ID
CHEMBL4090696
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 = 14 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 = 40 nM
   TI
   LI
   LO
   TS