ID: ALA4288931

Max Phase: Preclinical

Molecular Formula: C15H31NO3

Molecular Weight: 273.42

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C15H31NO3/c1-2-3-4-5-6-7-8-9-13-12(11-17)15(19)14(18)10-16-13/h12-19H,2-11H2,1H3/t12-,13+,14+,15-/m0/s1

Standard InChI Key:  FAUJNJKIHJSYDO-YJNKXOJESA-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: 273.42

Molecular Weight (Monoisotopic): 273.2304

AlogP: 1.43

#Rotatable Bonds: 9

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: 9.08

CX LogP: 1.79

CX LogD: 0.11

Aromatic Rings: 0

Heavy Atoms: 19

QED Weighted: 0.48

Np Likeness Score: 1.71

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