ID: ALA4097052

Max Phase: Preclinical

Molecular Formula: C19H30N2O5

Molecular Weight: 366.46

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)N[C@@H]1COCCCCc1ccccc1

Standard InChI:  InChI=1S/C19H30N2O5/c1-13(23)20-17-16(21-15(11-22)18(24)19(17)25)12-26-10-6-5-9-14-7-3-2-4-8-14/h2-4,7-8,15-19,21-22,24-25H,5-6,9-12H2,1H3,(H,20,23)/t15-,16-,17+,18-,19-/m1/s1

Standard InChI Key:  KAOTVMZXJNAZRQ-UJWQCDCRSA-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: 366.46

Molecular Weight (Monoisotopic): 366.2155

AlogP: -0.41

#Rotatable Bonds: 9

Polar Surface Area: 111.05

Molecular Species: NEUTRAL

HBA: 6

HBD: 5

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.08

CX Basic pKa: 7.33

CX LogP: -0.26

CX LogD: -0.53

Aromatic Rings: 1

Heavy Atoms: 26

QED Weighted: 0.38

Np Likeness Score: 0.75

References

1. Front S, Biela-Banaś A, Burda P, Ballhausen D, Higaki K, Caciotti A, Morrone A, Charollais-Thoenig J, Gallienne E, Demotz S, Martin OR..  (2017)  (5aR)-5a-C-Pentyl-4-epi-isofagomine: A powerful inhibitor of lysosomal β-galactosidase and a remarkable chaperone for mutations associated with GM1-gangliosidosis and Morquio disease type B.,  126  [PMID:27750150] [10.1016/j.ejmech.2016.09.095]

Source

Source(1):

• Scientific Literature