ID: ALA2403289

Max Phase: Preclinical

Molecular Formula: C48H42N2O5

Molecular Weight: 726.87

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1cn([C@H]2C[C@H](OC(c3ccccc3)(c3ccccc3)c3ccccc3)[C@@H](COC(c3ccccc3)(c3ccccc3)c3ccccc3)O2)c(=O)[nH]c1=O

Standard InChI:  InChI=1S/C48H42N2O5/c1-35-33-50(46(52)49-45(35)51)44-32-42(55-48(39-26-14-5-15-27-39,40-28-16-6-17-29-40)41-30-18-7-19-31-41)43(54-44)34-53-47(36-20-8-2-9-21-36,37-22-10-3-11-23-37)38-24-12-4-13-25-38/h2-31,33,42-44H,32,34H2,1H3,(H,49,51,52)/t42-,43+,44+/m0/s1

Standard InChI Key:  AHGSBULIKYTJJP-HHWNUHTHSA-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: 726.87

Molecular Weight (Monoisotopic): 726.3094

AlogP: 8.52

#Rotatable Bonds: 12

Polar Surface Area: 82.55

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 9.96

CX Basic pKa:

CX LogP: 10.48

CX LogD: 10.48

Aromatic Rings: 7

Heavy Atoms: 55

QED Weighted: 0.13

Np Likeness Score: 0.14

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