3-(4-methanesulfonylphenyl)-1-(3,4-dimethoxyphenyl)prop-2-yn-1-one

ID: ALA203459

Chembl Id: CHEMBL203459

PubChem CID: 11653094

Max Phase: Preclinical

Molecular Formula: C18H16O5S

Molecular Weight: 344.39

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  COc1ccc(C(=O)C#Cc2ccc(S(C)(=O)=O)cc2)cc1OC

Standard InChI:  InChI=1S/C18H16O5S/c1-22-17-11-7-14(12-18(17)23-2)16(19)10-6-13-4-8-15(9-5-13)24(3,20)21/h4-5,7-9,11-12H,1-3H3

Standard InChI Key:  OZHWLRKHAHPLNY-UHFFFAOYSA-N

Alternative Forms

Associated Targets(non-human)

PTGS1 Cyclooxygenase-1 (5266 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
PTGS2 Cyclooxygenase-2 (1953 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
5-lipoxygenase (33 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
LOX1.1 Seed lipoxygenase-1 (463 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: 344.39Molecular Weight (Monoisotopic): 344.0718AlogP: 2.34#Rotatable Bonds: 4
Polar Surface Area: 69.67Molecular Species: NEUTRALHBA: 5HBD:
#RO5 Violations: HBA (Lipinski): 5HBD (Lipinski): #RO5 Violations (Lipinski):
CX Acidic pKa: CX Basic pKa: CX LogP: 2.43CX LogD: 2.43
Aromatic Rings: 2Heavy Atoms: 24QED Weighted: 0.63Np Likeness Score: -0.60

References

1. Rao PN, Chen QH, Knaus EE..  (2006)  Synthesis and structure-activity relationship studies of 1,3-diarylprop-2-yn-1-ones: dual inhibitors of cyclooxygenases and lipoxygenases.,  49  (5): [PMID:16509583] [10.1021/jm0510474]

Source