ID: ALA186150

Max Phase: Preclinical

Molecular Formula: C12H25NO4

Molecular Weight: 247.33

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCCCCN1CC(O)C(O)C(O)C1CO

Standard InChI:  InChI=1S/C12H25NO4/c1-2-3-4-5-6-13-7-10(15)12(17)11(16)9(13)8-14/h9-12,14-17H,2-8H2,1H3

Standard InChI Key:  KRNOSIJCJVCXKU-UHFFFAOYSA-N

Molecule Features

Natural Product: No

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: 247.33

Molecular Weight (Monoisotopic): 247.1784

AlogP: -0.67

#Rotatable Bonds: 6

Polar Surface Area: 84.16

Molecular Species: NEUTRAL

HBA: 5

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.90

CX Basic pKa: 8.37

CX LogP: -0.29

CX LogD: -1.30

Aromatic Rings: 0

Heavy Atoms: 17

QED Weighted: 0.47

Np Likeness Score: 1.22

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