ID: ALA5094750

Max Phase: Preclinical

Molecular Formula: C19H14F2N4S

Molecular Weight: 368.41

Molecule Type: Unknown

Associated Items:

Representations

Canonical SMILES:  Cc1cn(-c2ccc(-c3csc(Nc4ccc(F)cc4)n3)cc2F)cn1

Standard InChI:  InChI=1S/C19H14F2N4S/c1-12-9-25(11-22-12)18-7-2-13(8-16(18)21)17-10-26-19(24-17)23-15-5-3-14(20)4-6-15/h2-11H,1H3,(H,23,24)

Standard InChI Key:  NASVMTJCLRQKKE-UHFFFAOYSA-N

Associated Targets(Human)

Gamma-secretase 4915 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: UnknownTopical: 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: 368.41Molecular Weight (Monoisotopic): 368.0907AlogP: 5.33#Rotatable Bonds: 4
Polar Surface Area: 42.74Molecular Species: NEUTRALHBA: 5HBD: 1
#RO5 Violations: 1HBA (Lipinski): 4HBD (Lipinski): 1#RO5 Violations (Lipinski): 1
CX Acidic pKa: 13.41CX Basic pKa: 5.85CX LogP: 4.97CX LogD: 4.96
Aromatic Rings: 4Heavy Atoms: 26QED Weighted: 0.53Np Likeness Score: -2.22

References

1. Bhattarai S, Liu L, Wolfe MS..  (2021)  Discovery of aryl aminothiazole γ-secretase modulators with novel effects on amyloid β-peptide production.,  54  [PMID:34767913] [10.1016/j.bmcl.2021.128446]

Source