ID: ALA4645411

Max Phase: Preclinical

Molecular Formula: C23H39NO19

Molecular Weight: 633.55

Molecule Type: Unknown

Representations

Canonical SMILES:  CC(=O)NC1[C@H]([C@H](O)[C@H](O)CO)O[C@@](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]([C@H](O)[C@@H](O)C=O)[C@H](O)CO)[C@@H]2O)(C(=O)O)C[C@@H]1O

Standard InChI:  InChI=1S/C23H39NO19/c1-7(29)24-13-8(30)2-23(22(38)39,42-19(13)15(35)10(32)4-26)43-20-16(36)12(6-28)40-21(17(20)37)41-18(11(33)5-27)14(34)9(31)3-25/h3,8-21,26-28,30-37H,2,4-6H2,1H3,(H,24,29)(H,38,39)/t8-,9-,10+,11+,12+,13?,14+,15+,16-,17+,18+,19+,20-,21-,23-/m0/s1

Standard InChI Key:  OIZGSVFYNBZVIK-HVAZQVTGSA-N

Molecule Features

Natural Product: Yes

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 633.55

Molecular Weight (Monoisotopic): 633.2116

AlogP: -8.38

#Rotatable Bonds: 15

Polar Surface Area: 342.92

Molecular Species: ACID

HBA: 18

HBD: 13

#RO5 Violations: 3

HBA (Lipinski): 20

HBD (Lipinski): 13

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 2.84

CX Basic pKa:

CX LogP: -7.74

CX LogD: -11.23

Aromatic Rings: 0

Heavy Atoms: 43

QED Weighted: 0.07

Np Likeness Score: 1.71

References

1. Wu G, Yu G, Yu Y, Yang S, Duan Z, Wang W, Liu Y, Yu R, Li J, Zhu T, Gu Q, Li D..  (2020)  Chemoreactive-Inspired Discovery of Influenza A Virus Dual Inhibitor to Block Hemagglutinin-Mediated Adsorption and Membrane Fusion.,  63  (13): [PMID:32520560] [10.1021/acs.jmedchem.0c00312]

Source

Source(1):

• Scientific Literature