General Information of the Compound
Compound ID
CP0331708
Compound Name
US10597366, Compound 185
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Structure
Formula
C17H9F6NO4S
Molecular Weight
437.317
Canonical SMILES
O[C@H]1c2c(CC1(F)F)c(Oc1cc(F)cc(c1)C#N)ccc2S(=O)(=O)C(F)(F)F
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InChI
InChI=1S/C17H9F6NO4S/c18-9-3-8(7-24)4-10(5-9)28-12-1-2-13(29(26,27)17(21,22)23)14-11(12)6-16(19,20)15(14)25/h1-5,15,25H,6H2/t15-/m0/s1
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InChIKey
QAODNBXSDBLNTQ-HNNXBMFYSA-N
Physicochemical Property
logP
4.00798
Rotatable Bonds
3
Heavy Atom Count
29
Polar Areas
87.39
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
5
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: 117947092
ChEMBL ID
CHEMBL4176457
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 < 5 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 < 5 nM