ID: ALA458368

Max Phase: Preclinical

Molecular Formula: C6H13NO3

Molecular Weight: 147.17

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C6H13NO3/c1-3-5(9)6(10)4(2-8)7-3/h3-10H,2H2,1H3/t3-,4+,5+,6-/m1/s1

Standard InChI Key:  YRBKDBZXOAEMOT-DPYQTVNSSA-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: 147.17

Molecular Weight (Monoisotopic): 147.0895

AlogP: -1.94

#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: 13.23

CX Basic pKa: 9.45

CX LogP: -1.84

CX LogD: -3.87

Aromatic Rings: 0

Heavy Atoms: 10

QED Weighted: 0.35

Np Likeness Score: 2.77

References

1. Yasuda K, Kizu H, Yamashita T, Kameda Y, Kato A, Nash RJ, Fleet GW, Molyneux RJ, Asano N..  (2002)  New sugar-mimic alkaloids from the pods of Angylocalyx pynaertii.,  65  (2): [PMID:11858756] [10.1021/np010360f]

2. Ak A, Prudent S, LeNouën D, Defoin A, Tarnus C..  (2010)  Synthesis of all-cis 2,5-imino-2,5-dideoxy-fucitol and its evaluation as a potent fucosidase and galactosidase inhibitor.,  20  (24): [PMID:21050758] [10.1016/j.bmcl.2010.10.043]

Source

Source(1):

• Scientific Literature