ID: ALA374349

Max Phase: Preclinical

Molecular Formula: C5H11NO3

Molecular Weight: 133.15

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C5H11NO3/c7-2-3-5(9)4(8)1-6-3/h3-9H,1-2H2/t3-,4+,5+/m1/s1

Standard InChI Key:  OQEBIHBLFRADNM-WISUUJSJSA-N

Molecule Features

Natural Product: Yes

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: 133.15

Molecular Weight (Monoisotopic): 133.0739

AlogP: -2.33

#Rotatable Bonds: 1

Polar Surface Area: 72.72

Molecular Species: BASE

HBA: 4

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.32

CX Basic pKa: 9.36

CX LogP: -2.26

CX LogD: -4.20

Aromatic Rings: 0

Heavy Atoms: 9

QED Weighted: 0.32

Np Likeness Score: 2.76

References

1. Minami Y, Kuriyama C, Ikeda K, Kato A, Takebayashi K, Adachi I, Fleet GW, Kettawan A, Okamoto T, Asano N..  (2008)  Effect of five-membered sugar mimics on mammalian glycogen-degrading enzymes and various glucosidases.,  16  (6): [PMID:18258441] [10.1016/j.bmc.2008.01.032]

2. Corkran HM, Dangerfield EM, Haslett GW, Stocker BL, Timmer MS..  (2016)  Synthesis and anti-tuberculosis activity of glycitylamines.,  24  (4): [PMID:26810833] [10.1016/j.bmc.2015.12.036]

Source

Source(1):

• Scientific Literature