General Information of the Compound
Compound ID
CP0434796
Compound Name
US10047092, 78
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Structure
Formula
C17H14ClFN6O
Molecular Weight
372.791
Canonical SMILES
C[C@H]1Cn2c(nnc2-c2cnccn2)C(=O)N1Cc1ccc(F)cc1Cl
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InChI
InChI=1S/C17H14ClFN6O/c1-10-8-25-15(14-7-20-4-5-21-14)22-23-16(25)17(26)24(10)9-11-2-3-12(19)6-13(11)18/h2-7,10H,8-9H2,1H3/t10-/m0/s1
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InChIKey
CBPXBZDPQNUGDX-JTQLQIEISA-N
Physicochemical Property
logP
2.5721
Rotatable Bonds
3
Heavy Atom Count
26
Polar Areas
76.8
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
6
Complexity
26

"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: 86279013
ChEMBL ID
CHEMBL3663299
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 = 42.5 nM
   TI
   LI
   LO
   TS
CL000881 P2X7-1321N1 Homo sapiens (Human)  1
1
Ki = 15.8 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 = 3265.9 nM
   TI
   LI
   LO
   TS