ID: ALA2403284

Max Phase: Preclinical

Molecular Formula: C47H40N2O6

Molecular Weight: 728.85

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=c1ccn([C@@H]2O[C@H](COC(c3ccccc3)(c3ccccc3)c3ccccc3)[C@@H](O)[C@H]2OC(c2ccccc2)(c2ccccc2)c2ccccc2)c(=O)[nH]1

Standard InChI:  InChI=1S/C47H40N2O6/c50-41-31-32-49(45(52)48-41)44-43(55-47(37-25-13-4-14-26-37,38-27-15-5-16-28-38)39-29-17-6-18-30-39)42(51)40(54-44)33-53-46(34-19-7-1-8-20-34,35-21-9-2-10-22-35)36-23-11-3-12-24-36/h1-32,40,42-44,51H,33H2,(H,48,50,52)/t40-,42-,43-,44-/m1/s1

Standard InChI Key:  DHKUAWARIDEGPI-QQIQMRLBSA-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: 728.85

Molecular Weight (Monoisotopic): 728.2886

AlogP: 7.18

#Rotatable Bonds: 12

Polar Surface Area: 102.78

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 9.70

CX Basic pKa:

CX LogP: 9.18

CX LogD: 9.18

Aromatic Rings: 7

Heavy Atoms: 55

QED Weighted: 0.13

Np Likeness Score: 0.39

References

1. Chatelain G, Debing Y, De Burghgraeve T, Zmurko J, Saudi M, Rozenski J, Neyts J, Van Aerschot A..  (2013)  In search of flavivirus inhibitors: evaluation of different tritylated nucleoside analogues.,  65  [PMID:23721953] [10.1016/j.ejmech.2013.04.034]

Source

Source(1):

• Scientific Literature