(3S,4R,5R,6R)-5-dodecoxy-1-dodecyl-6-(hydroxymethyl)piperidine-3,4-diol

ID: ALA4644609

Chembl Id: CHEMBL4644609

PubChem CID: 156018475

Max Phase: Preclinical

Molecular Formula: C30H61NO4

Molecular Weight: 499.82

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C30H61NO4/c1-3-5-7-9-11-13-15-17-19-21-23-31-25-28(33)29(34)30(27(31)26-32)35-24-22-20-18-16-14-12-10-8-6-4-2/h27-30,32-34H,3-26H2,1-2H3/t27-,28+,29-,30-/m1/s1

Standard InChI Key:  AROGSSUMKKZSGM-GOGZTAQTSA-N

Alternative Forms

1. Parent:

   

   ALA4644609

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 499.82

Molecular Weight (Monoisotopic): 499.4601

AlogP: 6.61

#Rotatable Bonds: 24

Polar Surface Area: 73.16

Molecular Species: NEUTRAL

HBA: 5

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.04

CX Basic pKa: 8.39

CX LogP: 7.90

CX LogD: 6.87

Aromatic Rings: 0

Heavy Atoms: 35

QED Weighted: 0.13

Np Likeness Score: 0.64

References

1. 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