ID: ALA187208

Max Phase: Preclinical

Molecular Formula: C9H19NO4

Molecular Weight: 205.25

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCC1NC(CO)C(O)C(O)C1O

Standard InChI:  InChI=1S/C9H19NO4/c1-2-3-5-7(12)9(14)8(13)6(4-11)10-5/h5-14H,2-4H2,1H3

Standard InChI Key:  WUPMYSMCQJMDRE-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: 205.25

Molecular Weight (Monoisotopic): 205.1314

AlogP: -1.80

#Rotatable Bonds: 3

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: -1.50

CX LogD: -2.50

Aromatic Rings: 0

Heavy Atoms: 14

QED Weighted: 0.37

Np Likeness Score: 2.16

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