ID: ALA406972

Max Phase: Preclinical

Molecular Formula: C7H15NO5

Molecular Weight: 193.20

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C7H15NO5/c9-1-3-6(12)7(13)5(8-3)4(11)2-10/h3-13H,1-2H2/t3-,4-,5-,6-,7-/m1/s1

Standard InChI Key:  ZJRUOSSQTZGFJV-NYMZXIIRSA-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: 193.20

Molecular Weight (Monoisotopic): 193.0950

AlogP: -3.61

#Rotatable Bonds: 3

Polar Surface Area: 113.18

Molecular Species: BASE

HBA: 6

HBD: 6

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.06

CX Basic pKa: 8.58

CX LogP: -3.52

CX LogD: -4.72

Aromatic Rings: 0

Heavy Atoms: 13

QED Weighted: 0.28

Np Likeness Score: 2.82

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. Yan RY, Wang HQ, Liu C, Kang J, Chen RY..  (2013)  α-Glucosidase-inhibitory iminosugars from the leaves of Suregada glomerulata.,  21  (21): [PMID:23993676] [10.1016/j.bmc.2013.07.048]

Source

Source(1):

• Scientific Literature