General Information of the Compound
Compound ID
CP0447491
Compound Name
US9067922, 43
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Structure
Formula
C19H10F2N4O3S
Molecular Weight
412.377
Canonical SMILES
Fc1ccc(NS(=O)(=O)c2ccc(Oc3ccc(C#N)c(F)c3)c(c2)C#N)nc1
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InChI
InChI=1S/C19H10F2N4O3S/c20-14-2-6-19(24-11-14)25-29(26,27)16-4-5-18(13(7-16)10-23)28-15-3-1-12(9-22)17(21)8-15/h1-8,11H,(H,24,25)
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InChIKey
FLGIGPHQQJOIGS-UHFFFAOYSA-N
Physicochemical Property
logP
3.69626
Rotatable Bonds
5
Heavy Atom Count
29
Polar Areas
115.87
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
6
Complexity
29

"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: 117653287
ChEMBL ID
CHEMBL3683329
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: PT03073, Solute carrier family 22 member 12
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO Cricetulus griseus (Chinese hamster)  1
1
IC50 = 53 nM
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