N-(2-Hydroxyethyl)-3-(pivaloyloxymethyl)-5-(perylen-3-ylethynyl)uracil-1-acetamide

ID: ALA4438529

Chembl Id: CHEMBL4438529

PubChem CID: 155513467

Max Phase: Preclinical

Molecular Formula: C36H31N3O6

Molecular Weight: 601.66

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C36H31N3O6/c1-36(2,3)34(43)45-21-39-33(42)24(19-38(35(39)44)20-30(41)37-17-18-40)14-13-22-15-16-29-27-11-5-8-23-7-4-10-26(31(23)27)28-12-6-9-25(22)32(28)29/h4-12,15-16,19,40H,17-18,20-21H2,1-3H3,(H,37,41)

Standard InChI Key:  VAWPVOKVPPLJDN-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4438529

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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

Calculated Properties

Molecular Weight: 601.66

Molecular Weight (Monoisotopic): 601.2213

AlogP: 4.12

#Rotatable Bonds: 6

Polar Surface Area: 119.63

Molecular Species: NEUTRAL

HBA: 8

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa:

CX LogP: 4.76

CX LogD: 4.76

Aromatic Rings: 6

Heavy Atoms: 45

QED Weighted: 0.13

Np Likeness Score: -0.47

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