ID: ALA2348484

Max Phase: Preclinical

Molecular Formula: C24H46N2O6

Molecular Weight: 458.64

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC1CCCCC1N(CCCCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO)C(=O)OC(C)(C)C

Standard InChI:  InChI=1S/C24H46N2O6/c1-17-11-7-8-12-18(17)26(23(31)32-24(2,3)4)14-10-6-5-9-13-25-15-20(28)22(30)21(29)19(25)16-27/h17-22,27-30H,5-16H2,1-4H3/t17?,18?,19-,20+,21-,22-/m1/s1

Standard InChI Key:  CSBWMHOCLXBLJJ-LMTUPJBHSA-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: 458.64

Molecular Weight (Monoisotopic): 458.3356

AlogP: 2.12

#Rotatable Bonds: 9

Polar Surface Area: 113.70

Molecular Species: NEUTRAL

HBA: 7

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.90

CX Basic pKa: 8.37

CX LogP: 2.05

CX LogD: 1.04

Aromatic Rings: 0

Heavy Atoms: 32

QED Weighted: 0.39

Np Likeness Score: 0.12

References

1. Du Y, Ye H, Gill T, Wang L, Guo F, Cuconati A, Guo JT, Block TM, Chang J, Xu X..  (2013)  N-Alkyldeoxynojirimycin derivatives with novel terminal tertiary amide substitution for treatment of bovine viral diarrhea virus (BVDV), Dengue, and Tacaribe virus infections.,  23  (7): [PMID:23453839] [10.1016/j.bmcl.2013.01.108]

Source

Source(1):

• Scientific Literature