ID: ALA5201916

Max Phase: Preclinical

Molecular Formula: C27H29N3O3S

Molecular Weight: 276.36

Representations

Canonical SMILES:  Cc1cc(C)c(S(=O)(=O)[O-])c(C)c1.Cc1cc2c(cc1C)[n+]1nc(C)c(C)cc1c1cccn21

Standard InChI:  InChI=1S/C18H18N3.C9H12O3S/c1-11-8-16-18(9-12(11)2)21-17(10-13(3)14(4)19-21)15-6-5-7-20(15)16;1-6-4-7(2)9(8(3)5-6)13(10,11)12/h5-10H,1-4H3;4-5H,1-3H3,(H,10,11,12)/q+1;/p-1

Standard InChI Key:  OPTYXWRUVPSAKB-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: 276.36

Molecular Weight (Monoisotopic): 276.1495

AlogP: 3.46

#Rotatable Bonds: 0

Polar Surface Area: 21.40

Molecular Species:

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: 0.78

CX LogD: 0.78

Aromatic Rings: 4

Heavy Atoms: 21

QED Weighted: 0.36

Np Likeness Score: -0.78

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