General Information of the Compound
Compound ID
CP0359890
Compound Name
US8614253, 34-3
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Structure
Formula
C10H7NO2
Molecular Weight
173.171
Canonical SMILES
Oc1ccc2cccnc2c1C=O
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InChI
InChI=1S/C10H7NO2/c12-6-8-9(13)4-3-7-2-1-5-11-10(7)8/h1-6,13H
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InChIKey
USROEJBTXWQSKM-UHFFFAOYSA-N
Physicochemical Property
logP
1.7529
Rotatable Bonds
1
Heavy Atom Count
13
Polar Areas
50.19
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
3
Complexity
13

"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: 135688011
SID: 57255182
ChEMBL ID
CHEMBL3665064
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 = 10000 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 1240 nM