3-methyl-1-[3-(2-methylpropanoyl)-1,4-dioxido-2-(trifluoromethyl)quinoxaline-1,4-diium-6-yl]butan-1-one

ID: ALA5197963

Chembl Id: CHEMBL5197963

PubChem CID: 168289325

Max Phase: Preclinical

Molecular Formula: C18H19F3N2O4

Molecular Weight: 384.35

Names and Identifiers

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

Standard InChI:  InChI=1S/C18H19F3N2O4/c1-9(2)7-14(24)11-5-6-12-13(8-11)22(26)15(16(25)10(3)4)17(23(12)27)18(19,20)21/h5-6,8-10H,7H2,1-4H3

Standard InChI Key:  CJHACLGIFXRCDA-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5197963

   ---

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

Calculated Properties

Molecular Weight: 384.35

Molecular Weight (Monoisotopic): 384.1297

AlogP: 3.19

#Rotatable Bonds: 5

Polar Surface Area: 88.02

Molecular Species: NEUTRAL

HBA: 4

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 2.65

CX LogD: 2.65

Aromatic Rings: 2

Heavy Atoms: 27

QED Weighted: 0.45

Np Likeness Score: -0.13

References

1. Beltran-Hortelano I, Alcolea V, Font M, Pérez-Silanes S..  (2022)  Examination of multiple Trypanosoma cruzi targets in a new drug discovery approach for Chagas disease.,  58  [PMID:35189560] [10.1016/j.bmc.2021.116577]

Source

Source(1):

• Scientific Literature