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

Alternative Forms

Associated Targets(Human)

KAT2B Tchem Histone acetyltransferase PCAF (884 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
KAT2A Tchem Histone acetyltransferase GCN5 (14285 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
EP300 Tchem Histone acetyltransferase p300 (1259 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 237.28Molecular Weight (Monoisotopic): 237.0460AlogP: 1.93#Rotatable Bonds: 4
Polar Surface Area: 59.30Molecular Species: ACIDHBA: 4HBD: 1
#RO5 Violations: 0HBA (Lipinski): 4HBD (Lipinski): 1#RO5 Violations (Lipinski): 0
CX Acidic pKa: 3.84CX Basic pKa: CX LogP: 1.59CX LogD: -1.66
Aromatic 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),  (12): [10.1039/C4MD00245H]

Source