PBIT   Click here for help

GtoPdb Ligand ID: 7026

Compound class: Synthetic organic
Comment: PBIT is a small molecule inhibitor of the histone demethylase subfamily KDM5 [1].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 1
Hydrogen bond donors 0
Rotatable bonds 1
Topological polar surface area 49.72
Molecular weight 241.06
XLogP 3.82
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES Cc1ccc(cc1)n1sc2c(c1=O)cccc2
Isomeric SMILES Cc1ccc(cc1)n1sc2c(c1=O)cccc2
InChI InChI=1S/C14H11NOS/c1-10-6-8-11(9-7-10)15-14(16)12-4-2-3-5-13(12)17-15/h2-9H,1H3
InChI Key KRXMYBAZKJBJAB-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
2-(4-methylphenyl)-1,2-benzothiazol-3-one
Database Links Click here for help
CAS Registry No. 2514-30-9 (source: Scifinder)
ChEMBL Ligand CHEMBL1336959
GtoPdb PubChem SID 178103605
PubChem CID 935415
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Tocris
PBIT
Cat. No. 5930