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4-(3-oxobenzo[d]isothiazol-2(3H)-yl)butanoic acid ID: ALA3621673
Chembl Id: CHEMBL3621673
Cas Number: 89139-50-4
PubChem CID: 462934
Max Phase: Preclinical
Molecular Formula: C11H11NO3S
Molecular Weight: 237.28
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: O=C(O)CCCn1sc2ccccc2c1=O
Standard InChI: InChI=1S/C11H11NO3S/c13-10(14)6-3-7-12-11(15)8-4-1-2-5-9(8)16-12/h1-2,4-5H,3,6-7H2,(H,13,14)
Standard InChI Key: XEAFJQMIKUQLNM-UHFFFAOYSA-N
Associated Targets(Human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: NoChirality: NoAvailability: NoProdrug: No
Drug Indications MESH ID MESH Heading EFO IDs EFO Terms Max Phase for Indication References
Mechanisms of Action Mechanism of Action Action Type target ID Target Name Target Type Target Organism Binding Site Name References
Calculated Properties Molecular Weight: 237.28Molecular Weight (Monoisotopic): 237.0460AlogP: 1.93#Rotatable Bonds: 4Polar Surface Area: 59.30Molecular Species: ACIDHBA: 4HBD: 1#RO5 Violations: 0HBA (Lipinski): 4HBD (Lipinski): 1#RO5 Violations (Lipinski): 0CX Acidic pKa: 3.84CX Basic pKa: CX LogP: 1.59CX LogD: -1.66Aromatic Rings: 2Heavy Atoms: 16QED Weighted: 0.88Np Likeness Score: -0.78
References 1. Furdas SD, Hoffmann I, Robaa D, Herquel B, Malinka W, Swiatek P, Akhtar A, Sippl W, Jung M. (2014) Pyrido- and benzisothiazolones as inhibitors of histone acetyltransferases (HATs), 5 (12): [10.1039/C4MD00245H ]