ID: ALA2403288

Max Phase: Preclinical

Molecular Formula: C28H26N2O5

Molecular Weight: 470.53

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=c1ccn([C@H]2C[C@H](OC(c3ccccc3)(c3ccccc3)c3ccccc3)[C@@H](CO)O2)c(=O)[nH]1

Standard InChI:  InChI=1S/C28H26N2O5/c31-19-24-23(18-26(34-24)30-17-16-25(32)29-27(30)33)35-28(20-10-4-1-5-11-20,21-12-6-2-7-13-21)22-14-8-3-9-15-22/h1-17,23-24,26,31H,18-19H2,(H,29,32,33)/t23-,24+,26+/m0/s1

Standard InChI Key:  PZCMSBNAXWZTSP-BFLUCZKCSA-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: 470.53

Molecular Weight (Monoisotopic): 470.1842

AlogP: 3.19

#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: 9.71

CX Basic pKa:

CX LogP: 4.29

CX LogD: 4.28

Aromatic Rings: 4

Heavy Atoms: 35

QED Weighted: 0.40

Np Likeness Score: 0.37

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