ID: ALA2403291

Max Phase: Preclinical

Molecular Formula: C29H28N2O5

Molecular Weight: 484.55

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C29H28N2O5/c1-20-18-31(28(34)30-27(20)33)26-17-24(25(19-32)35-26)36-29(21-11-5-2-6-12-21,22-13-7-3-8-14-22)23-15-9-4-10-16-23/h2-16,18,24-26,32H,17,19H2,1H3,(H,30,33,34)/t24-,25+,26+/m0/s1

Standard InChI Key:  ROOKAEQGWFPJLG-JIMJEQGWSA-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: 484.55

Molecular Weight (Monoisotopic): 484.1998

AlogP: 3.50

#Rotatable Bonds: 7

Polar Surface Area: 93.55

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.96

CX Basic pKa:

CX LogP: 4.68

CX LogD: 4.68

Aromatic Rings: 4

Heavy Atoms: 36

QED Weighted: 0.39

Np Likeness Score: 0.29

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