ID: ALA5205031

Max Phase: Preclinical

Molecular Formula: C19H24N4O2S

Molecular Weight: 372.49

Representations

Canonical SMILES:  CC(=O)Nc1ncc(CN2CCC(C(=O)NCc3ccccc3)CC2)s1

Standard InChI:  InChI=1S/C19H24N4O2S/c1-14(24)22-19-21-12-17(26-19)13-23-9-7-16(8-10-23)18(25)20-11-15-5-3-2-4-6-15/h2-6,12,16H,7-11,13H2,1H3,(H,20,25)(H,21,22,24)

Standard InChI Key:  UDQMRSVZHWEJET-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 372.49

Molecular Weight (Monoisotopic): 372.1620

AlogP: 2.63

#Rotatable Bonds: 6

Polar Surface Area: 74.33

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.06

CX Basic pKa: 7.06

CX LogP: 1.51

CX LogD: 1.57

Aromatic Rings: 2

Heavy Atoms: 26

QED Weighted: 0.82

Np Likeness Score: -2.15

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

Source(1):

• Scientific Literature