ID: ALA4281031

Max Phase: Preclinical

Molecular Formula: C7H15NO3

Molecular Weight: 161.20

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C7H15NO3/c1-4-5(3-9)7(11)6(10)2-8-4/h4-11H,2-3H2,1H3/t4-,5+,6-,7+/m1/s1

Standard InChI Key:  XMGOEKPLSRLAAL-UCROKIRRSA-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: 161.20

Molecular Weight (Monoisotopic): 161.1052

AlogP: -1.69

#Rotatable Bonds: 1

Polar Surface Area: 72.72

Molecular Species: BASE

HBA: 4

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.51

CX Basic pKa: 8.88

CX LogP: -1.84

CX LogD: -3.33

Aromatic Rings: 0

Heavy Atoms: 11

QED Weighted: 0.37

Np Likeness Score: 2.33

References

1. Front S, Almeida S, Zoete V, Charollais-Thoenig J, Gallienne E, Marmy C, Pilloud V, Marti R, Wood T, Martin OR, Demotz S..  (2018)  4-epi-Isofagomine derivatives as pharmacological chaperones for the treatment of lysosomal diseases linked to β-galactosidase mutations: Improved synthesis and biological investigations.,  26  (20): [PMID:30270003] [10.1016/j.bmc.2018.09.023]

Source

Source(1):

• Scientific Literature