ID: ALA2409347

Max Phase: Preclinical

Molecular Formula: C8H18ClNO4

Molecular Weight: 191.23

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC[C@H]1NC[C@@H](O)[C@@H](O)[C@H](O)[C@H]1O.Cl

Standard InChI:  InChI=1S/C8H17NO4.ClH/c1-2-4-6(11)8(13)7(12)5(10)3-9-4;/h4-13H,2-3H2,1H3;1H/t4-,5-,6+,7-,8-;/m1./s1

Standard InChI Key:  OEQFWILWZUQDHQ-ALZNSTKSSA-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: 191.23

Molecular Weight (Monoisotopic): 191.1158

AlogP: -2.19

#Rotatable Bonds: 1

Polar Surface Area: 92.95

Molecular Species: BASE

HBA: 5

HBD: 5

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.69

CX Basic pKa: 8.74

CX LogP: -1.95

CX LogD: -3.30

Aromatic Rings: 0

Heavy Atoms: 13

QED Weighted: 0.32

Np Likeness Score: 1.90

References

1. Mondon M, Lecornué F, Guillard J, Nakagawa S, Kato A, Blériot Y..  (2013)  Skeletal rearrangement of seven-membered iminosugars: synthesis of (-)-adenophorine, (-)-1-epi-adenophorine and derivatives and evaluation as glycosidase inhibitors.,  21  (16): [PMID:23611766] [10.1016/j.bmc.2013.03.035]

Source

Source(1):

• Scientific Literature