ID: ALA5277808

Max Phase: Preclinical

Molecular Formula: C12H11N3O6

Molecular Weight: 293.24

Representations

Canonical SMILES:  CCOC(=O)c1c(O)nc(-c2ccc([N+](=O)[O-])cc2)n1O

Standard InChI:  InChI=1S/C12H11N3O6/c1-2-21-12(17)9-11(16)13-10(14(9)18)7-3-5-8(6-4-7)15(19)20/h3-6,16,18H,2H2,1H3

Standard InChI Key:  FDBYPVYWTUOTST-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 293.24

Molecular Weight (Monoisotopic): 293.0648

AlogP: 1.58

#Rotatable Bonds: 4

Polar Surface Area: 127.72

Molecular Species: NEUTRAL

HBA: 8

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.15

CX Basic pKa:

CX LogP: 2.37

CX LogD: 2.30

Aromatic Rings: 2

Heavy Atoms: 21

QED Weighted: 0.38

Np Likeness Score: -1.09

References

1. Nikitina PA, Basanova EI, Nikolaenkova EB, Os'kina IA, Serova OA, Bormotov NI, Shishkina LN, Perevalov VP, Tikhonov AY..  (2023)  Synthesis of esters and amides of 2-aryl-1-hydroxy-4-methyl-1H-imidazole-5-carboxylic acids and study of their antiviral activity against orthopoxviruses.,  79  [PMID:36414175] [10.1016/j.bmcl.2022.129080]

Source

Source(1):

• Scientific Literature