ID: ALA2177696

Max Phase: Preclinical

Molecular Formula: C9H19NO3

Molecular Weight: 189.25

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCCN1C[C@H](O)[C@@H](O)[C@@H]1CO

Standard InChI:  InChI=1S/C9H19NO3/c1-2-3-4-10-5-8(12)9(13)7(10)6-11/h7-9,11-13H,2-6H2,1H3/t7-,8-,9-/m0/s1

Standard InChI Key:  AORXTDSJOOFVRB-CIUDSAMLSA-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: 189.25

Molecular Weight (Monoisotopic): 189.1365

AlogP: -0.82

#Rotatable Bonds: 4

Polar Surface Area: 63.93

Molecular Species: BASE

HBA: 4

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.31

CX Basic pKa: 9.01

CX LogP: -0.55

CX LogD: -2.16

Aromatic Rings: 0

Heavy Atoms: 13

QED Weighted: 0.54

Np Likeness Score: 1.26

References

1. Kato A, Hayashi E, Miyauchi S, Adachi I, Imahori T, Natori Y, Yoshimura Y, Nash RJ, Shimaoka H, Nakagome I, Koseki J, Hirono S, Takahata H..  (2012)  α-1-C-butyl-1,4-dideoxy-1,4-imino-l-arabinitol as a second-generation iminosugar-based oral α-glucosidase inhibitor for improving postprandial hyperglycemia.,  55  (23): [PMID:23106358] [10.1021/jm301304e]

Source

Source(1):

• Scientific Literature