ID: ALA5285582

Max Phase: Preclinical

Molecular Formula: C13H12N4O5

Molecular Weight: 304.26

Representations

Canonical SMILES:  O=C(NC1CC1)c1c(O)nc(-c2ccc([N+](=O)[O-])cc2)n1O

Standard InChI:  InChI=1S/C13H12N4O5/c18-12(14-8-3-4-8)10-13(19)15-11(16(10)20)7-1-5-9(6-2-7)17(21)22/h1-2,5-6,8,19-20H,3-4H2,(H,14,18)

Standard InChI Key:  FFHCQVWMGVHOHP-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: 304.26

Molecular Weight (Monoisotopic): 304.0808

AlogP: 1.29

#Rotatable Bonds: 4

Polar Surface Area: 130.52

Molecular Species: NEUTRAL

HBA: 7

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 7.31

CX Basic pKa:

CX LogP: 1.55

CX LogD: 1.21

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.44

Np Likeness Score: -1.29

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