ID: ALA5196304

Max Phase: Preclinical

Molecular Formula: C23H20ClN3O3S

Molecular Weight: 254.70

Representations

Canonical SMILES:  Cc1cc(C)c(S(=O)(=O)[O-])c(C)c1.Clc1ccc2c(c1)n1cccc1c1cccn[n+]12

Standard InChI:  InChI=1S/C14H9ClN3.C9H12O3S/c15-10-5-6-13-14(9-10)17-8-2-4-11(17)12-3-1-7-16-18(12)13;1-6-4-7(2)9(8(3)5-6)13(10,11)12/h1-9H;4-5H,1-3H3,(H,10,11,12)/q+1;/p-1

Standard InChI Key:  WXKPVYRITNGIHG-UHFFFAOYSA-M

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: 254.70

Molecular Weight (Monoisotopic): 254.0480

AlogP: 2.88

#Rotatable Bonds: 0

Polar Surface Area: 21.40

Molecular Species: NEUTRAL

HBA: 2

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: -0.29

CX LogD: -0.29

Aromatic Rings: 4

Heavy Atoms: 18

QED Weighted: 0.35

Np Likeness Score: -1.09

References

1. de Lucio H, García-Marín J, Sánchez-Alonso P, García-Soriano JC, Toro MÁ, Vaquero JJ, Gago F, Alajarín R, Jiménez-Ruiz A..  (2022)  Pyridazino-pyrrolo-quinoxalinium salts as highly potent and selective leishmanicidal agents targeting trypanothione reductase.,  227  [PMID:34695777] [10.1016/j.ejmech.2021.113915]

Source

Source(1):

• Scientific Literature