General Information of the Compound
Compound ID
CP0456538
Compound Name
US9452986, 596
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Structure
Formula
C20H16F3N3O2
Molecular Weight
387.361
Canonical SMILES
FC(F)(F)c1ccc(Oc2ccc3nc(ccc3c2)C(=O)NC2CCC2)nc1
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InChI
InChI=1S/C20H16F3N3O2/c21-20(22,23)13-5-9-18(24-11-13)28-15-6-8-16-12(10-15)4-7-17(26-16)19(27)25-14-2-1-3-14/h4-11,14H,1-3H2,(H,25,27)
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InChIKey
RLPYPXUVYDPRBB-UHFFFAOYSA-N
Physicochemical Property
logP
4.7232
Rotatable Bonds
4
Heavy Atom Count
28
Polar Areas
64.11
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
4
Complexity
28

"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: 118273323
ChEMBL ID
CHEMBL3950180
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: PT01105, Sodium channel protein type 5 subunit alpha
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 = 31300 nM
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Protein ID: PT01000, Sodium channel protein type 9 subunit alpha
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 = 1760 nM
   TI
   LI
   LO
   TS