4-[3-[(E)-2-(2-methoxyphenyl)vinyl]-6-oxo-4,5-dihydropyridazin-1-yl]benzenesulfonamide

ID: ALA5276590

Chembl Id: CHEMBL5276590

Max Phase: Preclinical

Molecular Formula: C19H19N3O4S

Molecular Weight: 385.45

Associated Items:

Names and Identifiers

Canonical SMILES:  COc1ccccc1/C=C/C1=NN(c2ccc(S(N)(=O)=O)cc2)C(=O)CC1

Standard InChI:  InChI=1S/C19H19N3O4S/c1-26-18-5-3-2-4-14(18)6-7-15-8-13-19(23)22(21-15)16-9-11-17(12-10-16)27(20,24)25/h2-7,9-12H,8,13H2,1H3,(H2,20,24,25)/b7-6+

Standard InChI Key:  XLBZETYJTUVTDD-VOTSOKGWSA-N

Alternative Forms

  1. Parent:

    ALA5276590

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Associated Targets(Human)

PTGS2 Tclin Cyclooxygenase-2 (13999 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
PTGS2 Tclin COX-1/COX-2 (288 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Topical: 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: 385.45Molecular Weight (Monoisotopic): 385.1096AlogP: 2.54#Rotatable Bonds: 5
Polar Surface Area: 102.06Molecular Species: NEUTRALHBA: 5HBD: 1
#RO5 Violations: HBA (Lipinski): 7HBD (Lipinski): 2#RO5 Violations (Lipinski):
CX Acidic pKa: 10.07CX Basic pKa: CX LogP: 2.27CX LogD: 2.27
Aromatic Rings: 2Heavy Atoms: 27QED Weighted: 0.85Np Likeness Score: -1.13

References

1. Ahmadi M, Bekeschus S, Weltmann KD, von Woedtke T, Wende K..  (2022)  Non-steroidal anti-inflammatory drugs: recent advances in the use of synthetic COX-2 inhibitors.,  13  (5.0): [PMID:35685617] [10.1039/d1md00280e]

Source