General Information of the Compound
Compound ID
CP0223460
Compound Name
US8614253, 26-12
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Structure
Formula
C16H10FNO2
Molecular Weight
267.259
Canonical SMILES
Oc1c(F)cc(cc1C=O)-c1cccc2ncccc12
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InChI
InChI=1S/C16H10FNO2/c17-14-8-10(7-11(9-19)16(14)20)12-3-1-5-15-13(12)4-2-6-18-15/h1-9,20H
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InChIKey
SUGJWLFOIBWGSP-UHFFFAOYSA-N
Physicochemical Property
logP
3.559
Rotatable Bonds
2
Heavy Atom Count
20
Polar Areas
50.19
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
3
Complexity
20

"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: 136076125
ChEMBL ID
CHEMBL3660384
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 = 80000 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 305 nM