ID: ALA2413977

Max Phase: Preclinical

Molecular Formula: C18H15N3O5

Molecular Weight: 353.33

Molecule Type: Small molecule

Representations

Canonical SMILES:  COC(=O)c1ccc2c(c1)[n+]([O-])c(C(=O)Nc1ccccc1)c(C)[n+]2[O-]

Standard InChI:  InChI=1S/C18H15N3O5/c1-11-16(17(22)19-13-6-4-3-5-7-13)21(25)15-10-12(18(23)26-2)8-9-14(15)20(11)24/h3-10H,1-2H3,(H,19,22)

Standard InChI Key:  RPSKSRCUUDXBMS-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: 353.33

Molecular Weight (Monoisotopic): 353.1012

AlogP: 1.45

#Rotatable Bonds: 3

Polar Surface Area: 109.28

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.12

CX Basic pKa: 0.56

CX LogP: 0.82

CX LogD: 0.82

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.44

Np Likeness Score: -0.67

References

1. Duque-Montaño BE, Gómez-Caro LC, Sanchez-Sanchez M, Monge A, Hernández-Baltazar E, Rivera G, Torres-Angeles O..  (2013)  Synthesis and in vitro evaluation of new ethyl and methyl quinoxaline-7-carboxylate 1,4-di-N-oxide against Entamoeba histolytica.,  21  (15): [PMID:23787289] [10.1016/j.bmc.2013.05.036]

Source

Source(1):

• Scientific Literature