ID: ALA2348380

Max Phase: Preclinical

Molecular Formula: C24H46N2O5

Molecular Weight: 442.64

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)(C)CC(=O)N(CCCCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO)C1CCCCC1

Standard InChI:  InChI=1S/C24H46N2O5/c1-24(2,3)15-21(29)26(18-11-7-6-8-12-18)14-10-5-4-9-13-25-16-20(28)23(31)22(30)19(25)17-27/h18-20,22-23,27-28,30-31H,4-17H2,1-3H3/t19-,20+,22-,23-/m1/s1

Standard InChI Key:  LXVIWWDTUQYPOY-IRMYBRCSSA-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: 442.64

Molecular Weight (Monoisotopic): 442.3407

AlogP: 1.90

#Rotatable Bonds: 10

Polar Surface Area: 104.47

Molecular Species: NEUTRAL

HBA: 6

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.90

CX Basic pKa: 8.37

CX LogP: 1.74

CX LogD: 0.73

Aromatic Rings: 0

Heavy Atoms: 31

QED Weighted: 0.39

Np Likeness Score: -0.04

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