ID: ALA2403292

Max Phase: Preclinical

Molecular Formula: C28H25ClN2O6

Molecular Weight: 520.97

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=c1[nH]c(=O)n([C@@H]2O[C@H](COC(c3ccccc3)(c3ccccc3)c3ccccc3)[C@@H](O)[C@H]2O)cc1Cl

Standard InChI:  InChI=1S/C28H25ClN2O6/c29-21-16-31(27(35)30-25(21)34)26-24(33)23(32)22(37-26)17-36-28(18-10-4-1-5-11-18,19-12-6-2-7-13-19)20-14-8-3-9-15-20/h1-16,22-24,26,32-33H,17H2,(H,30,34,35)/t22-,23-,24-,26-/m1/s1

Standard InChI Key:  AREHZQFEXLGHMT-PMHJDTQVSA-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: 520.97

Molecular Weight (Monoisotopic): 520.1401

AlogP: 2.82

#Rotatable Bonds: 7

Polar Surface Area: 113.78

Molecular Species: NEUTRAL

HBA: 7

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 8.37

CX Basic pKa:

CX LogP: 4.05

CX LogD: 4.00

Aromatic Rings: 4

Heavy Atoms: 37

QED Weighted: 0.32

Np Likeness Score: 0.35

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