ID: ALA2348382

Max Phase: Preclinical

Molecular Formula: C23H44N2O5

Molecular Weight: 428.61

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)C1CCCCC1

Standard InChI:  InChI=1S/C23H44N2O5/c1-23(2,3)22(30)25(17-11-7-6-8-12-17)14-10-5-4-9-13-24-15-19(27)21(29)20(28)18(24)16-26/h17-21,26-29H,4-16H2,1-3H3/t18-,19+,20-,21-/m1/s1

Standard InChI Key:  DWMQGQSPNDGKJC-PLACYPQZSA-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: 428.61

Molecular Weight (Monoisotopic): 428.3250

AlogP: 1.51

#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: 1.81

CX LogD: 0.80

Aromatic Rings: 0

Heavy Atoms: 30

QED Weighted: 0.42

Np Likeness Score: 0.07

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]

2. Du Y, Ye H, Guo F, Wang L, Gill T, Khan N, Cuconati A, Guo JT, Block TM, Chang J, Xu X..  (2013)  Design and synthesis of N-alkyldeoxynojirimycin derivatives with improved metabolic stability as inhibitors of BVDV and Tacaribe virus.,  23  (14): [PMID:23747225] [10.1016/j.bmcl.2013.04.052]

Source

Source(1):

• Scientific Literature