General Information of the Compound
Compound ID
CP0132938
Compound Name
US9241942, 38-11
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Structure
Formula
C13H11N5O2S
Molecular Weight
301.331
Canonical SMILES
COc1cc(cc(\C=N\C2N=NN=N2)c1O)-c1cccs1
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InChI
InChI=1S/C13H11N5O2S/c1-20-10-6-8(11-3-2-4-21-11)5-9(12(10)19)7-14-13-15-17-18-16-13/h2-7,13,19H,1H3/b14-7+
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InChIKey
WBBUIYIYNZEWHW-VGOFMYFVSA-N
Physicochemical Property
logP
3.6648
Rotatable Bonds
4
Heavy Atom Count
21
Polar Areas
91.26
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
8
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: 135953393
SID: 57255187
ChEMBL ID
CHEMBL3934961
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 = 70000 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 157 nM