PKR inhibitor   

GtoPdb Ligand ID: 6026

Synonyms: AC1O5VPR | ASN 11124542
Compound class: Synthetic organic
Comment: This is compound 16 in [3] which has been shown to be an ATP competitive inhibitor blocking autophosphorylation of PKR.
Double-stranded RNA-activated protein kinase (PKR) is also known as eukaryotic initiation factor 2 subunit α (eIF2α).
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 4
Hydrogen bond donors 2
Rotatable bonds 1
Topological polar surface area 98.91
Molecular weight 268.04
XLogP 0.97
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES O=C1Nc2c(C1=Cc1cnc[nH]1)c1scnc1cc2
Isomeric SMILES O=C1Nc2c(/C/1=C/c1cnc[nH]1)c1scnc1cc2
InChI InChI=1S/C13H8N4OS/c18-13-8(3-7-4-14-5-15-7)11-9(17-13)1-2-10-12(11)19-6-16-10/h1-6H,(H,14,15)(H,17,18)/b8-3-
InChI Key VFBGXTUGODTSPK-BAQGIRSFSA-N
Classification
Compound class Synthetic organic
IUPAC Name
(8Z)-8-(1H-imidazol-5-ylmethylidene)-6H,7H,8H-[1,3]thiazolo[5,4-e]indol-7-one
Synonyms
AC1O5VPR | ASN 11124542
Database Links
CAS Registry No. 608512-97-6
ChEMBL Ligand CHEMBL235641
GtoPdb PubChem SID 178102648
PubChem CID 6490494
RCSB PDB Ligand 34L
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Tocris
C16
Cat. No. 5382