ID: ALA5208332

Max Phase: Preclinical

Molecular Formula: C25H27FN4O3

Molecular Weight: 450.51

Associated Items:

Representations

Canonical SMILES:  Cc1onc(-c2ccc(F)cc2)c1COc1ccc2c(n1)CCN(C(=O)N1CCCCC1)C2

Standard InChI:  InChI=1S/C25H27FN4O3/c1-17-21(24(28-33-17)18-5-8-20(26)9-6-18)16-32-23-10-7-19-15-30(14-11-22(19)27-23)25(31)29-12-3-2-4-13-29/h5-10H,2-4,11-16H2,1H3

Standard InChI Key:  VUEKKKDGNCPLAN-UHFFFAOYSA-N

Associated Targets(Human)

GABA-A receptor; alpha-5/beta-3/gamma-2 1334 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

GABA-A receptor; alpha-1/beta-3/gamma-2 1565 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

HERG 29587 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

Properties

Molecular Weight: 450.51Molecular Weight (Monoisotopic): 450.2067AlogP: 4.73#Rotatable Bonds: 4
Polar Surface Area: 71.70Molecular Species: NEUTRALHBA: 5HBD: 0
#RO5 Violations: 0HBA (Lipinski): 7HBD (Lipinski): 0#RO5 Violations (Lipinski): 0
CX Acidic pKa: CX Basic pKa: 1.97CX LogP: 3.86CX LogD: 3.86
Aromatic Rings: 3Heavy Atoms: 33QED Weighted: 0.57Np Likeness Score: -1.57

References

1. Szabó G, Éliás O, Erdélyi P, Potor A, Túrós GI, Károlyi BI, Varró G, Vaskó ÁG, Bata I, Kapus GL, Dohányos Z, Bobok AÁ, Fodor L, Thán M, Vastag M, Komlódi Z, Soukupné Kedves RÉ, Makó É, Süveges B, Greiner I..  (2022)  Multiparameter Optimization of Naphthyridine Derivatives as Selective α5-GABAA Receptor Negative Allosteric Modulators.,  65  (11.0): [PMID:35584373] [10.1021/acs.jmedchem.2c00414]

Source