ID: ALA5091859

Max Phase: Preclinical

Molecular Formula: C26H25FN4O2

Molecular Weight: 444.51

Molecule Type: Unknown

Associated Items:

Representations

Canonical SMILES:  N=C(NCc1ccc(F)cc1)N1CCN2C(=O)OC(c3ccccc3)(c3ccccc3)C2C1

Standard InChI:  InChI=1S/C26H25FN4O2/c27-22-13-11-19(12-14-22)17-29-24(28)30-15-16-31-23(18-30)26(33-25(31)32,20-7-3-1-4-8-20)21-9-5-2-6-10-21/h1-14,23H,15-18H2,(H2,28,29)

Standard InChI Key:  GSIVAGLKFFNJAG-UHFFFAOYSA-N

Associated Targets(non-human)

Npsr1 Neuropeptide S receptor (260 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Mus musculus (284745 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: 444.51Molecular Weight (Monoisotopic): 444.1962AlogP: 3.93#Rotatable Bonds: 4
Polar Surface Area: 68.66Molecular Species: BASEHBA: 3HBD: 2
#RO5 Violations: 0HBA (Lipinski): 6HBD (Lipinski): 2#RO5 Violations (Lipinski): 0
CX Acidic pKa: CX Basic pKa: 11.81CX LogP: 4.32CX LogD: 1.91
Aromatic Rings: 3Heavy Atoms: 33QED Weighted: 0.47Np Likeness Score: -0.51

References

1. Albanese V, Ruzza C, Marzola E, Bernardi T, Fabbri M, Fantinati A, Trapella C, Reinscheid RK, Ferrari F, Sturaro C, Calò G, Amendola G, Cosconati S, Pacifico S, Guerrini R, Preti D..  (2021)  Structure-Activity Relationship Studies on Oxazolo[3,4-a]pyrazine Derivatives Leading to the Discovery of a Novel Neuropeptide S Receptor Antagonist with Potent In Vivo Activity.,  64  (7.0): [PMID:33733768] [10.1021/acs.jmedchem.0c02223]

Source