3-(4-Methanesulfonyl-phenyl)-1-p-tolyl-propynone

ID: ALA194897

Chembl Id: CHEMBL194897

PubChem CID: 11565642

Max Phase: Preclinical

Molecular Formula: C17H14O3S

Molecular Weight: 298.36

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  Cc1ccc(C(=O)C#Cc2ccc(S(C)(=O)=O)cc2)cc1

Standard InChI:  InChI=1S/C17H14O3S/c1-13-3-8-15(9-4-13)17(18)12-7-14-5-10-16(11-6-14)21(2,19)20/h3-6,8-11H,1-2H3

Standard InChI Key:  MVEXLQMDJOVCFZ-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
PTGS1 Prostaglandin G/H synthase (cyclooxygenase) (160 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
LOX1.1 Seed lipoxygenase-1 (463 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
5-lipoxygenase (33 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: 298.36Molecular Weight (Monoisotopic): 298.0664AlogP: 2.63#Rotatable Bonds: 2
Polar Surface Area: 51.21Molecular Species: NEUTRALHBA: 3HBD:
#RO5 Violations: HBA (Lipinski): 3HBD (Lipinski): #RO5 Violations (Lipinski):
CX Acidic pKa: CX Basic pKa: CX LogP: 3.26CX LogD: 3.26
Aromatic Rings: 2Heavy Atoms: 21QED Weighted: 0.63Np Likeness Score: -0.80

References

1. Rao PN, Chen QH, Knaus EE..  (2005)  Synthesis and biological evaluation of 1,3-diphenylprop-2-yn-1-ones as dual inhibitors of cyclooxygenases and lipoxygenases.,  15  (21): [PMID:16143531] [10.1016/j.bmcl.2005.07.036]
2. 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