ID: ALA1210905

Max Phase: Preclinical

Molecular Formula: C8H15NO6

Molecular Weight: 221.21

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5+,6+,7-,8-/m1/s1

Standard InChI Key:  OVRNDRQMDRJTHS-DWOUCZDBSA-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: 221.21

Molecular Weight (Monoisotopic): 221.0899

AlogP: -3.08

#Rotatable Bonds: 2

Polar Surface Area: 119.25

Molecular Species: NEUTRAL

HBA: 6

HBD: 5

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.60

CX Basic pKa:

CX LogP: -3.22

CX LogD: -3.22

Aromatic Rings: 0

Heavy Atoms: 15

QED Weighted: 0.34

Np Likeness Score: 2.02

References

1. Catelani G, D'Andrea F, Griselli A, Guazzelli L, Nemcová P, Bezouska K, Krenek K, Kren V..  (2010)  Deoxynojirimycin and its hexosaminyl derivatives bind to natural killer cell receptors rNKR-P1A and hCD69.,  20  (15): [PMID:20580553] [10.1016/j.bmcl.2010.05.109]

Source

Source(1):

• Scientific Literature