General Information of the Compound
Compound ID
CP0325734
Compound Name
US8614253, 29-13
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Structure
Formula
C18H13FO2
Molecular Weight
280.298
Canonical SMILES
Cc1ccc(cc1F)-c1ccc2c(C=O)c(O)ccc2c1
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InChI
InChI=1S/C18H13FO2/c1-11-2-3-13(9-17(11)19)12-4-6-15-14(8-12)5-7-18(21)16(15)10-20/h2-10,21H,1H3
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InChIKey
CYKBEOPQGLQUKM-UHFFFAOYSA-N
Physicochemical Property
logP
4.47242
Rotatable Bonds
2
Heavy Atom Count
21
Polar Areas
37.3
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
2
Complexity
21

"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: 59599705
ChEMBL ID
CHEMBL3665038
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: PT02289, Serine/threonine-protein kinase/endoribonuclease IRE1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
EC50 = 50000 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 > 20000 nM