ID: ALA5266864

Max Phase: Preclinical

Molecular Formula: C14H16N4O5

Molecular Weight: 320.31

Representations

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

Standard InChI:  InChI=1S/C14H16N4O5/c1-2-3-8-15-13(19)11-14(20)16-12(17(11)21)9-4-6-10(7-5-9)18(22)23/h4-7,20-21H,2-3,8H2,1H3,(H,15,19)

Standard InChI Key:  FFEHHXYOPFWGBA-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: 320.31

Molecular Weight (Monoisotopic): 320.1121

AlogP: 1.93

#Rotatable Bonds: 6

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: 7.32

CX Basic pKa:

CX LogP: 2.41

CX LogD: 2.07

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.32

Np Likeness Score: -1.22

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