2-(4-Methoxyphenyl)-5-methylisothiazolo[5,4-b]pyridin-3(2H)-one
Basic information
- CAS
908069-17-0- Standard SMILES
COc1ccc(-n2sc3ncc(C)cc3c2=O)cc1- InChIKey
JWDLSSYXAGGQHA-UHFFFAOYSA-N- Molecular formula
- C14H12N2O2S
- Average molar mass
- 272.32 g/mol
- Monoisotopic mass
- 272.0619488
Names & identifiers
- Preferred name
- 2-(4-Methoxyphenyl)-5-methylisothiazolo[5,4-b]pyridin-3(2H)-one
- IUPAC
- 2-(4-methoxyphenyl)-5-methyl-[1,2]thiazolo[5,4-b]pyridin-3-one
- English name
- NSC 698600
- Molecular formula
- C14H12N2O2S
- Molecular weight
- 272.32
Names & synonyms
NSC698600NSC 698600908069-17-0CHEMBL17956122-(4-Methoxyphenyl)-5-methylisothiazolo[5,4-b]pyridin-3(2H)-oneorb1689544BDBM50346581NSC-698600NCI60_035297HY-147289CS-0564077T60479
Show more names
Isothiazolo[5,4-b]pyridin-3(2H)-one, 2-(4-methoxyphenyl)-5-methyl-
2-(4-methoxyphenyl)-5-methyl-isothiazolo[5,4-b]pyridin-3-one
Database identifiers
- CAS
908069-17-0- PubChem CID
- 394798
- ChEMBL
CHEMBL1795612
Properties
Computed structural properties
- XLogP
- 2.6
- Topological polar surface area
- 67.7 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 2
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 344
Physicochemical properties
- Boiling point
- 491.5 · 491.5±55.0 °C(Predicted)
- Density
- 1.339 · 1.339±0.06 g/cm3(Predicted)
- pka
- 1.03 · 1.03±0.20(Predicted)
Chemistry & industry
Applications
UsesNSC 698600 is a potent PCAF inhibitor, with IC50 of 6.51 μM (PCAF/H31-21). NSC 698600 exhibits good activity of inhibiting the proliferation of cancer cells[1].
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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