ID: ALA5268584

Max Phase: Preclinical

Molecular Formula: C24H34N6O

Molecular Weight: 422.58

Associated Items:

Representations

Canonical SMILES:  Cc1cncn1CCCNC(=O)N(CC1CCCCC1)c1ccc2nn(C)c(C)c2c1

Standard InChI:  InChI=1S/C24H34N6O/c1-18-15-25-17-29(18)13-7-12-26-24(31)30(16-20-8-5-4-6-9-20)21-10-11-23-22(14-21)19(2)28(3)27-23/h10-11,14-15,17,20H,4-9,12-13,16H2,1-3H3,(H,26,31)

Standard InChI Key:  NFVXFFBOQLXYBZ-UHFFFAOYSA-N

Associated Targets(Human)

Glutaminyl-peptide cyclotransferase 1121 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: 422.58Molecular Weight (Monoisotopic): 422.2794AlogP: 4.57#Rotatable Bonds: 7
Polar Surface Area: 67.98Molecular Species: NEUTRALHBA: 5HBD: 1
#RO5 Violations: 0HBA (Lipinski): 7HBD (Lipinski): 1#RO5 Violations (Lipinski): 0
CX Acidic pKa: CX Basic pKa: 7.33CX LogP: 3.25CX LogD: 3.07
Aromatic Rings: 3Heavy Atoms: 31QED Weighted: 0.57Np Likeness Score: -1.58

References

1. Van Manh N, Hoang VH, Ngo VTH, Kang S, Jeong JJ, Ha HJ, Kim H, Kim YH, Ann J, Lee J..  (2022)  Discovery of potent indazole-based human glutaminyl cyclase (QC) inhibitors as Anti-Alzheimer's disease agents.,  244  [PMID:36265279] [10.1016/j.ejmech.2022.114837]

Source