ID: ALA2403294

Max Phase: Preclinical

Molecular Formula: C47H39ClN2O6

Molecular Weight: 763.29

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]2OC(c2ccccc2)(c2ccccc2)c2ccccc2)cc1Cl

Standard InChI:  InChI=1S/C47H39ClN2O6/c48-39-31-50(45(53)49-43(39)52)44-42(56-47(36-25-13-4-14-26-36,37-27-15-5-16-28-37)38-29-17-6-18-30-38)41(51)40(55-44)32-54-46(33-19-7-1-8-20-33,34-21-9-2-10-22-34)35-23-11-3-12-24-35/h1-31,40-42,44,51H,32H2,(H,49,52,53)/t40-,41-,42-,44-/m1/s1

Standard InChI Key:  RFPOLUVPLFDSEF-VLGKNGBSSA-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: 763.29

Molecular Weight (Monoisotopic): 762.2497

AlogP: 7.83

#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: 8.37

CX Basic pKa:

CX LogP: 9.85

CX LogD: 9.80

Aromatic Rings: 7

Heavy Atoms: 56

QED Weighted: 0.12

Np Likeness Score: 0.27

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