ID: ALA2021441

Max Phase: Preclinical

Molecular Formula: C9H18N2O5

Molecular Weight: 234.25

Molecule Type: Small molecule

Representations

Canonical SMILES:  CO[C@@H]1NC[C@@H](O)[C@H](NC(C)=O)[C@@H](O)[C@@H]1O

Standard InChI:  InChI=1S/C9H18N2O5/c1-4(12)11-6-5(13)3-10-9(16-2)8(15)7(6)14/h5-10,13-15H,3H2,1-2H3,(H,11,12)/t5-,6+,7-,8+,9+/m1/s1

Standard InChI Key:  YHIONQKFAQRBHP-DMAGGPPCSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 234.25

Molecular Weight (Monoisotopic): 234.1216

AlogP: -2.85

#Rotatable Bonds: 2

Polar Surface Area: 111.05

Molecular Species: NEUTRAL

HBA: 6

HBD: 5

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.58

CX Basic pKa: 7.51

CX LogP: -2.89

CX LogD: -3.26

Aromatic Rings: 0

Heavy Atoms: 16

QED Weighted: 0.35

Np Likeness Score: 1.46

References

1. Li H, Marcelo F, Bello C, Vogel P, Butters TD, Rauter AP, Zhang Y, Sollogoub M, Blériot Y..  (2009)  Design and synthesis of acetamido tri- and tetra-hydroxyazepanes: potent and selective beta-N-acetylhexosaminidase inhibitors.,  17  (15): [PMID:19592259] [10.1016/j.bmc.2009.06.022]

Source

Source(1):

• Scientific Literature