ID: ALA4077846

Max Phase: Preclinical

Molecular Formula: C29H59NO3

Molecular Weight: 469.80

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCCCCCCCCCCO[C@H]1CN(CCCCCCCCCCCC)C[C@@H](O)[C@@H]1O

Standard InChI:  InChI=1S/C29H59NO3/c1-3-5-7-9-11-13-15-17-19-21-23-30-25-27(31)29(32)28(26-30)33-24-22-20-18-16-14-12-10-8-6-4-2/h27-29,31-32H,3-26H2,1-2H3/t27-,28+,29+/m1/s1

Standard InChI Key:  GPKKLTKMEKZHNU-ULNSLHSMSA-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: 469.80

Molecular Weight (Monoisotopic): 469.4495

AlogP: 7.25

#Rotatable Bonds: 23

Polar Surface Area: 52.93

Molecular Species: BASE

HBA: 4

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.05

CX Basic pKa: 8.52

CX LogP: 8.53

CX LogD: 7.38

Aromatic Rings: 0

Heavy Atoms: 33

QED Weighted: 0.15

Np Likeness Score: 0.24

References

1. Santos C, Stauffert F, Ballereau S, Dehoux C, Rodriguez F, Bodlenner A, Compain P, Génisson Y..  (2017)  Iminosugar-based ceramide mimicry for the design of new CERT START domain ligands.,  25  (6): [PMID:28237558] [10.1016/j.bmc.2017.02.026]

2. Castellan T, Santos C, Rodriguez F, Lepage ML, Liang Y, Bodlenner A, Compain P, Génisson Y, Dehoux C, Ballereau S..  (2020)  N,O-Dialkyl deoxynojirimycin derivatives as CERT START domain ligands.,  30  (2): [PMID:31757669] [10.1016/j.bmcl.2019.126796]

Source

Source(1):

• Scientific Literature