General Information of the Compound
Compound ID
CP0431793
Compound Name
US9079902, 20
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Structure
Formula
C25H19F6N5O2S2
Molecular Weight
599.582
Canonical SMILES
Cc1sc(NS(=O)(=O)c2ccc3c(cn(C)c3c2)-c2ccc(cc2-c2ccnn2C)C(F)(F)F)nc1C(F)(F)F
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InChI
InChI=1S/C25H19F6N5O2S2/c1-13-22(25(29,30)31)33-23(39-13)34-40(37,38)15-5-7-17-19(12-35(2)21(17)11-15)16-6-4-14(24(26,27)28)10-18(16)20-8-9-32-36(20)3/h4-12H,1-3H3,(H,33,34)
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InChIKey
RZIJZEQYJDMDRR-UHFFFAOYSA-N
Physicochemical Property
logP
6.84912
Rotatable Bonds
5
Heavy Atom Count
40
Polar Areas
81.81
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
7
Complexity
40

"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: 71607928
ChEMBL ID
CHEMBL3704414
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 > 10000 nM
   TI
   LI
   LO
   TS