ID: ALA4101946

Max Phase: Preclinical

Molecular Formula: C15H15F3N4O2S2

Molecular Weight: 404.44

Molecule Type: Small molecule

Associated Items:

Representations

Canonical SMILES:  CN1C=CN(C2SC(C(F)(F)F)=CN2c2ccc(S(N)(=O)=O)cc2)C=C1

Standard InChI:  InChI=1S/C15H15F3N4O2S2/c1-20-6-8-21(9-7-20)14-22(10-13(25-14)15(16,17)18)11-2-4-12(5-3-11)26(19,23)24/h2-10,14H,1H3,(H2,19,23,24)

Standard InChI Key:  LOOFFEIQOHYSOR-UHFFFAOYSA-N

Associated Targets(non-human)

Cyclooxygenase-1 1373 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Cyclooxygenase-2 182 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Rattus norvegicus 775804 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

Properties

Molecular Weight: 404.44Molecular Weight (Monoisotopic): 404.0589AlogP: 2.76#Rotatable Bonds: 3
Polar Surface Area: 69.88Molecular Species: NEUTRALHBA: 6HBD: 1
#RO5 Violations: 0HBA (Lipinski): 6HBD (Lipinski): 2#RO5 Violations (Lipinski): 0
CX Acidic pKa: 10.76CX Basic pKa: 5.50CX LogP: 2.93CX LogD: 2.93
Aromatic Rings: 1Heavy Atoms: 26QED Weighted: 0.84Np Likeness Score: -0.85

References

1. Zhou S, Yang S, Huang G..  (2017)  Design, synthesis and bioactivities of Celecoxib analogues or derivatives.,  25  (17): [PMID:28757100] [10.1016/j.bmc.2017.07.038]

Source