ID: ALA2348371

Max Phase: Preclinical

Molecular Formula: C27H48N2O5

Molecular Weight: 480.69

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)C1C2CC3CC(C2)CC1C3

Standard InChI:  InChI=1S/C27H48N2O5/c1-27(2,3)26(34)29(23-19-11-17-10-18(13-19)14-20(23)12-17)9-7-5-4-6-8-28-15-22(31)25(33)24(32)21(28)16-30/h17-25,30-33H,4-16H2,1-3H3/t17?,18?,19?,20?,21-,22+,23?,24-,25-/m1/s1

Standard InChI Key:  YDXAWAAGHWZRJN-MAYWGSKQSA-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: 480.69

Molecular Weight (Monoisotopic): 480.3563

AlogP: 2.01

#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: 2.18

CX LogD: 1.18

Aromatic Rings: 0

Heavy Atoms: 34

QED Weighted: 0.38

Np Likeness Score: 0.29

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