ID: ALA5185615

Max Phase: Preclinical

Molecular Formula: C19H31N5O2S

Molecular Weight: 393.56

Associated Items:

Representations

Canonical SMILES:  CC(=O)Nc1ncc(CN2CCN(CC(=O)NC3CCCCC3)CC2C)s1

Standard InChI:  InChI=1S/C19H31N5O2S/c1-14-11-23(13-18(26)22-16-6-4-3-5-7-16)8-9-24(14)12-17-10-20-19(27-17)21-15(2)25/h10,14,16H,3-9,11-13H2,1-2H3,(H,22,26)(H,20,21,25)

Standard InChI Key:  KXQNAXRNYIBFFD-UHFFFAOYSA-N

Associated Targets(Human)

Bifunctional protein NCOAT 460 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Hexosaminidase D 11 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

HT-22 3261 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: 393.56Molecular Weight (Monoisotopic): 393.2198AlogP: 2.06#Rotatable Bonds: 6
Polar Surface Area: 77.57Molecular Species: NEUTRALHBA: 6HBD: 2
#RO5 Violations: 0HBA (Lipinski): 7HBD (Lipinski): 2#RO5 Violations (Lipinski): 0
CX Acidic pKa: 8.01CX Basic pKa: 6.06CX LogP: 1.59CX LogD: 1.47
Aromatic Rings: 1Heavy Atoms: 27QED Weighted: 0.77Np Likeness Score: -2.10

References

1. Li X, Han J, Bujaranipalli S, He J, Kim EY, Kim H, Im JH, Cho WJ..  (2022)  Structure-based discovery and development of novel O-GlcNAcase inhibitors for the treatment of Alzheimer's disease.,  238  [PMID:35588599] [10.1016/j.ejmech.2022.114444]

Source