General Information of the Compound
Compound ID
CP0379798
Compound Name
US9409917, 78
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Structure
Formula
C22H22F5N3O2
Molecular Weight
455.427
Canonical SMILES
FC(F)(F)c1ccc(cc1)C(CNC(=O)C1COc2ncccc12)N1CCC(F)(F)CC1
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InChI
InChI=1S/C22H22F5N3O2/c23-21(24)7-10-30(11-8-21)18(14-3-5-15(6-4-14)22(25,26)27)12-29-19(31)17-13-32-20-16(17)2-1-9-28-20/h1-6,9,17-18H,7-8,10-13H2,(H,29,31)
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InChIKey
LHYBTGRAPULROV-UHFFFAOYSA-N
Physicochemical Property
logP
4.165
Rotatable Bonds
5
Heavy Atom Count
32
Polar Areas
54.46
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
4
Complexity
32

"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: 71699415
ChEMBL ID
CHEMBL3904348
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
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 = 122 nM
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