ID: ALA93649

Max Phase: Preclinical

Molecular Formula: C17H12N6O7

Molecular Weight: 412.32

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCOC(=O)c1nc2c(O)nc3cc([N+](=O)[O-])c(-n4ccc(C(=O)O)c4)cc3n2n1

Standard InChI:  InChI=1S/C17H12N6O7/c1-2-30-17(27)13-19-14-15(24)18-9-5-12(23(28)29)11(6-10(9)22(14)20-13)21-4-3-8(7-21)16(25)26/h3-7H,2H2,1H3,(H,18,24)(H,25,26)

Standard InChI Key:  BIUNZQNSKOQDRU-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 412.32

Molecular Weight (Monoisotopic): 412.0767

AlogP: 1.56

#Rotatable Bonds: 5

Polar Surface Area: 174.98

Molecular Species: ACID

HBA: 11

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 13

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 3.56

CX Basic pKa:

CX LogP: 3.02

CX LogD: -0.41

Aromatic Rings: 4

Heavy Atoms: 30

QED Weighted: 0.28

Np Likeness Score: -1.31

References

1. Catarzi D, Colotta V, Varano F, Calabri FR, Filacchioni G, Galli A, Costagli C, Carlà V..  (2004)  Synthesis and biological evaluation of analogues of 7-chloro-4,5-dihydro-4- oxo-8-(1,2,4-triazol-4-yl)-1,2,4-triazolo[1,5-a]quinoxaline-2-carboxylic acid (TQX-173) as novel selective AMPA receptor antagonists.,  47  (1): [PMID:14695840] [10.1021/jm030906q]

2. Jiang X, Wu K, Bai R, Zhang P, Zhang Y..  (2022)  Functionalized quinoxalinones as privileged structures with broad-ranging pharmacological activities.,  229  [PMID:34998058] [10.1016/j.ejmech.2021.114085]

Source

Source(1):

• Scientific Literature