ID: ALA3683098

Max Phase: Preclinical

Molecular Formula: C20H14F4N2O4

Molecular Weight: 422.33

Molecule Type: Small molecule

Associated Items:

Representations

Canonical SMILES:  O=C(Nc1cc[nH]c(=O)c1)c1ccc(C(F)(F)F)cc1OCc1cc(F)ccc1O

Standard InChI:  InChI=1S/C20H14F4N2O4/c21-13-2-4-16(27)11(7-13)10-30-17-8-12(20(22,23)24)1-3-15(17)19(29)26-14-5-6-25-18(28)9-14/h1-9,27H,10H2,(H2,25,26,28,29)

Standard InChI Key:  WGJBFMMLUYGFBM-UHFFFAOYSA-N

Associated Targets(non-human)

Sodium channel protein type X alpha subunit 425 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: 422.33Molecular Weight (Monoisotopic): 422.0890AlogP: 4.07#Rotatable Bonds: 5
Polar Surface Area: 91.42Molecular Species: NEUTRALHBA: 4HBD: 3
#RO5 Violations: 0HBA (Lipinski): 6HBD (Lipinski): 3#RO5 Violations (Lipinski): 0
CX Acidic pKa: 8.81CX Basic pKa: CX LogP: 2.94CX LogD: 2.92
Aromatic Rings: 3Heavy Atoms: 30QED Weighted: 0.54Np Likeness Score: -1.17

References

1.  (2015)  Pyridone amides as modulators of sodium channels, 

Source

Source(1):