JAK3 inhibitor II   

GtoPdb Ligand ID: 5993

Synonyms: WHI-P154
Compound class: Synthetic organic
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 3
Hydrogen bond donors 2
Rotatable bonds 4
Topological polar surface area 76.5
Molecular weight 375.02
XLogP 2.98
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES COc1cc2c(ncnc2cc1OC)Nc1ccc(c(c1)Br)O
Isomeric SMILES COc1cc2c(ncnc2cc1OC)Nc1ccc(c(c1)Br)O
InChI InChI=1S/C16H14BrN3O3/c1-22-14-6-10-12(7-15(14)23-2)18-8-19-16(10)20-9-3-4-13(21)11(17)5-9/h3-8,21H,1-2H3,(H,18,19,20)
InChI Key CBIAKDAYHRWZCU-UHFFFAOYSA-N
Classification
Compound class Synthetic organic
IUPAC Name
2-bromo-4-[(6,7-dimethoxyquinazolin-4-yl)amino]phenol
Synonyms
WHI-P154
Database Links
CAS Registry No. 211555-04-3
ChEMBL Ligand CHEMBL473773
GtoPdb PubChem SID 178102615
PubChem CID 3795
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Tocris
WHI-P 154
Cat. No. 3115