ID: ALA5280323

Max Phase: Preclinical

Molecular Formula: C13H11F3N2O4

Molecular Weight: 316.24

Representations

Canonical SMILES:  CCOC(=O)c1c(O)nc(-c2ccc(C(F)(F)F)cc2)n1O

Standard InChI:  InChI=1S/C13H11F3N2O4/c1-2-22-12(20)9-11(19)17-10(18(9)21)7-3-5-8(6-4-7)13(14,15)16/h3-6,19,21H,2H2,1H3

Standard InChI Key:  QAVTUHMBMRUHKF-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: 316.24

Molecular Weight (Monoisotopic): 316.0671

AlogP: 2.69

#Rotatable Bonds: 3

Polar Surface Area: 84.58

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.22

CX Basic pKa:

CX LogP: 3.31

CX LogD: 3.25

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.67

Np Likeness Score: -1.00

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