ID: ALA2409346

Max Phase: Preclinical

Molecular Formula: C9H20ClNO4

Molecular Weight: 205.25

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C9H19NO4.ClH/c1-2-3-5-7(12)9(14)8(13)6(11)4-10-5;/h5-14H,2-4H2,1H3;1H/t5-,6+,7-,8+,9+;/m0./s1

Standard InChI Key:  PYVBXHWSOUVBPM-XIOTWTAQSA-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: 2

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: 8.78

CX LogP: -1.50

CX LogD: -2.90

Aromatic Rings: 0

Heavy Atoms: 14

QED Weighted: 0.37

Np Likeness Score: 1.91

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