ID: ALA1088892

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-/m1/s1

Standard InChI Key:  ZSNFEMNRWFDMNU-HOTMZDKISA-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. Schönemann W, Gallienne E, Compain P, Ikeda K, Asano N, Martin OR..  (2010)  Synthesis of new beta-1-C-alkylated imino-L-iditols: A comparative study of their activity as beta-glucocerebrosidase inhibitors.,  18  (7): [PMID:20231099] [10.1016/j.bmc.2010.02.027]

2. 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