General Information of the Compound
Compound ID
CP0114452
Compound Name
US8614253, 43-6
    Show/Hide
Synonyms
2-Hydroxy-5-(5-pyrimidinyl)benzaldehyde
2-hydroxy-5-(pyrimidin-5-yl)benzaldehyde
893737-59-2
AKOS004118729
BB 0223767
BDBM111246
CHEMBL3639592
SCHEMBL6639266
US8614253, 43-6
ZINC16947735
    Show/Hide
Structure
Formula
C11H8N2O2
Molecular Weight
200.197
Canonical SMILES
Oc1ccc(cc1C=O)-c1cncnc1
    Show/Hide
InChI
InChI=1S/C11H8N2O2/c14-6-9-3-8(1-2-11(9)15)10-4-12-7-13-5-10/h1-7,15H
    Show/Hide
InChIKey
HPQAHGRGPPOWML-UHFFFAOYSA-N
Physicochemical Property
logP
1.6617
Rotatable Bonds
2
Heavy Atom Count
15
Polar Areas
63.08
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
4
Complexity
15

"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).

    Show/Hide
Click to Show/Hide the External Link(s) of This Compound
PubChem ID
CID: 20100145
ChEMBL ID
CHEMBL3639592
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
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293
 Cell Line Info 
Homo sapiens (Human)  1
1
EC50 = 80000 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 170 nM
Clinical Information about the Compound
Drug 1 ( BB 0223767 )
Drug Name BB 0223767
Target(s)
Endoplasmic reticulum to nucleus signaling 1 (ERN1)
 Target Info 
Inhibitor