ID: ALA4170811

Max Phase: Preclinical

Molecular Formula: C35H27N5O6

Molecular Weight: 613.63

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=c1[nH]c(=O)n([C@H]2C[C@H](OCn3cc(CO)nn3)[C@@H](CO)O2)cc1C#Cc1ccc2c3cccc4cccc(c5cccc1c52)c43

Standard InChI:  InChI=1S/C35H27N5O6/c41-17-23-16-39(38-37-23)19-45-29-14-31(46-30(29)18-42)40-15-22(34(43)36-35(40)44)11-10-20-12-13-28-26-8-2-5-21-4-1-7-25(32(21)26)27-9-3-6-24(20)33(27)28/h1-9,12-13,15-16,29-31,41-42H,14,17-19H2,(H,36,43,44)/t29-,30+,31+/m0/s1

Standard InChI Key:  PSGDIFUWJJEEIY-OJDZSJEKSA-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: 613.63

Molecular Weight (Monoisotopic): 613.1961

AlogP: 3.39

#Rotatable Bonds: 6

Polar Surface Area: 144.49

Molecular Species: NEUTRAL

HBA: 10

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 9.44

CX Basic pKa:

CX LogP: 3.70

CX LogD: 3.70

Aromatic Rings: 7

Heavy Atoms: 46

QED Weighted: 0.15

Np Likeness Score: -0.11

References

1. Proskurin GV, Orlov AA, Brylev VA, Kozlovskaya LI, Chistov AA, Karganova GG, Palyulin VA, Osolodkin DI, Korshun VA, Aralov AV..  (2018)  3'-O-Substituted 5-(perylen-3-ylethynyl)-2'-deoxyuridines as tick-borne encephalitis virus reproduction inhibitors.,  155  [PMID:29859999] [10.1016/j.ejmech.2018.05.040]

Source

Source(1):

• Scientific Literature