ID: ALA3349976

Max Phase: Preclinical

Molecular Formula: C10H21NO4

Molecular Weight: 219.28

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C10H21NO4/c1-2-3-4-6-8(13)10(15)9(14)7(5-12)11-6/h6-15H,2-5H2,1H3/t6-,7-,8+,9+,10+/m0/s1

Standard InChI Key:  ZSNFEMNRWFDMNU-SRQGCSHVSA-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: 219.28

Molecular Weight (Monoisotopic): 219.1471

AlogP: -1.41

#Rotatable Bonds: 4

Polar Surface Area: 92.95

Molecular Species: NEUTRAL

HBA: 5

HBD: 5

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.86

CX Basic pKa: 8.35

CX LogP: -1.06

CX LogD: -2.05

Aromatic Rings: 0

Heavy Atoms: 15

QED Weighted: 0.40

Np Likeness Score: 1.99

References

1. Godin G, Compain P, Martin OR, Ikeda K, Yu L, Asano N..  (2004)  Alpha-1-C-alkyl-1-deoxynojirimycin derivatives as potent and selective inhibitors of intestinal isomaltase: remarkable effect of the alkyl chain length on glycosidase inhibitory profile.,  14  (24): [PMID:15546715] [10.1016/j.bmcl.2004.09.086]

Source

Source(1):

• Scientific Literature