General Information of the Compound
Compound ID
CP0569663
Compound Name
US10597366, Compound 124
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Structure
Formula
C14H7ClF6O3S
Molecular Weight
404.715
Canonical SMILES
FC(F)c1cc(ccc1Oc1cc(F)cc(Cl)c1)S(=O)(=O)C(F)(F)F
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InChI
InChI=1S/C14H7ClF6O3S/c15-7-3-8(16)5-9(4-7)24-12-2-1-10(6-11(12)13(17)18)25(22,23)14(19,20)21/h1-6,13H
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InChIKey
YFYNWXCRDHBCSY-UHFFFAOYSA-N
Physicochemical Property
logP
5.5025
Rotatable Bonds
4
Heavy Atom Count
25
Polar Areas
43.37
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
3
Complexity
25

"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: 122506359
ChEMBL ID
CHEMBL4167600
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: PT03628, Endothelial PAS domain-containing protein 1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000244 786-O Homo sapiens (Human)  1
1
EC50 = 240 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 220 nM