ID: ALA2348374

Max Phase: Preclinical

Molecular Formula: C22H42N2O5

Molecular Weight: 414.59

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)(C)C(=O)N(CCCCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO)C1CCCC1

Standard InChI:  InChI=1S/C22H42N2O5/c1-22(2,3)21(29)24(16-10-6-7-11-16)13-9-5-4-8-12-23-14-18(26)20(28)19(27)17(23)15-25/h16-20,25-28H,4-15H2,1-3H3/t17-,18+,19-,20-/m1/s1

Standard InChI Key:  SDSOVTNANDUFGW-IYWMVGAKSA-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: 414.59

Molecular Weight (Monoisotopic): 414.3094

AlogP: 1.12

#Rotatable Bonds: 9

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: 1.36

CX LogD: 0.35

Aromatic Rings: 0

Heavy Atoms: 29

QED Weighted: 0.42

Np Likeness Score: 0.09

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