ID: ALA2111688

Max Phase: Preclinical

Molecular Formula: C7H15NO5

Molecular Weight: 193.20

Molecule Type: Small molecule

Representations

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

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

Standard InChI Key:  CLVUFWXGNIFGNC-BNWJMWRWSA-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: 2

Polar Surface Area: 113.18

Molecular Species: NEUTRAL

HBA: 6

HBD: 6

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.84

CX Basic pKa: 7.60

CX LogP: -3.52

CX LogD: -3.93

Aromatic Rings: 0

Heavy Atoms: 13

QED Weighted: 0.27

Np Likeness Score: 1.84

References

1. Martin OR, Compain P, Kizu H, Asano N..  (1999)  Revised structure of a homonojirimycin isomer from Aglaonema treubii: first example of a naturally occurring alpha-homoallonojirimycin.,  9  (21): [PMID:10560746] [10.1016/s0960-894x(99)00551-x]

2. Boyd RE, Lee G, Rybczynski P, Benjamin ER, Khanna R, Wustman BA, Valenzano KJ..  (2013)  Pharmacological chaperones as therapeutics for lysosomal storage diseases.,  56  (7): [PMID:23363020] [10.1021/jm301557k]

3. 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