ID: ALA4547320

Max Phase: Preclinical

Molecular Formula: C40H39N3O6

Molecular Weight: 657.77

Molecule Type: Unknown

Representations

Canonical SMILES:  CC(C)(C)C(=O)OCn1c(=O)c(C#Cc2ccc3c4cccc5cccc(c6cccc2c63)c54)cn(CC(=O)NCCCCCCO)c1=O

Standard InChI:  InChI=1S/C40H39N3O6/c1-40(2,3)38(47)49-25-43-37(46)28(23-42(39(43)48)24-34(45)41-21-6-4-5-7-22-44)18-17-26-19-20-33-31-15-9-12-27-11-8-14-30(35(27)31)32-16-10-13-29(26)36(32)33/h8-16,19-20,23,44H,4-7,21-22,24-25H2,1-3H3,(H,41,45)

Standard InChI Key:  NEEVSEBQWPBBRC-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 657.77

Molecular Weight (Monoisotopic): 657.2839

AlogP: 5.68

#Rotatable Bonds: 10

Polar Surface Area: 119.63

Molecular Species: NEUTRAL

HBA: 8

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa:

CX LogP: 6.23

CX LogD: 6.23

Aromatic Rings: 6

Heavy Atoms: 49

QED Weighted: 0.06

Np Likeness Score: -0.37

References

1. Chistov AA, Orlov AA, Streshnev PP, Slesarchuk NA, Aparin IO, Rathi B, Brylev VA, Kutyakov SV, Mikhura IV, Ustinov AV, Westman G, Palyulin VA, Jain N, Osolodkin DI, Kozlovskaya LI, Korshun VA..  (2019)  Compounds based on 5-(perylen-3-ylethynyl)uracil scaffold: High activity against tick-borne encephalitis virus and non-specific activity against enterovirus A.,  171  [PMID:30909022] [10.1016/j.ejmech.2019.03.029]

Source

Source(1):

• Scientific Literature