ID: ALA259905

Max Phase: Preclinical

Molecular Formula: C6H13NO4

Molecular Weight: 163.17

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C6H13NO4/c8-1-3-5(10)6(11)4(2-9)7-3/h3-11H,1-2H2/t3-,4+,5-,6-/m1/s1

Standard InChI Key:  PFYHYHZGDNWFIF-JGWLITMVSA-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: 163.17

Molecular Weight (Monoisotopic): 163.0845

AlogP: -2.97

#Rotatable Bonds: 2

Polar Surface Area: 92.95

Molecular Species: BASE

HBA: 5

HBD: 5

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.18

CX Basic pKa: 8.88

CX LogP: -2.89

CX LogD: -4.38

Aromatic Rings: 0

Heavy Atoms: 11

QED Weighted: 0.30

Np Likeness Score: 1.93

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. Asano N, Yamauchi T, Kagamifuchi K, Shimizu N, Takahashi S, Takatsuka H, Ikeda K, Kizu H, Chuakul W, Kettawan A, Okamoto T..  (2005)  Iminosugar-producing Thai medicinal plants.,  68  (8): [PMID:16124768] [10.1021/np050157a]

Source

Source(1):

• Scientific Literature