4-(4-Aminobutyl)-3-methyl-1-(4-(4-phenethylthiazol-2-yl)-3-(piperidin-4-ylmethoxy)phenyl)-1H-1,2,3-triazol-3-ium di (2,2,2 trifluoroacetate) trifluoromethanesulfonate

ID: ALA5266073

Chembl Id: CHEMBL5266073

Max Phase: Preclinical

Molecular Formula: C35H41F9N6O8S2

Molecular Weight: 531.75

Names and Identifiers

Canonical SMILES:  C[n+]1nn(-c2ccc(-c3nc(CCc4ccccc4)cs3)c(OCC3CCNCC3)c2)cc1CCCCN.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=S(=O)([O-])C(F)(F)F

Standard InChI:  InChI=1S/C30H39N6OS.2C2HF3O2.CHF3O3S/c1-35-27(9-5-6-16-31)20-36(34-35)26-12-13-28(29(19-26)37-21-24-14-17-32-18-15-24)30-33-25(22-38-30)11-10-23-7-3-2-4-8-23;2*3-2(4,5)1(6)7;2-1(3,4)8(5,6)7/h2-4,7-8,12-13,19-20,22,24,32H,5-6,9-11,14-18,21,31H2,1H3;2*(H,6,7);(H,5,6,7)/q+1;;;/p-1

Standard InChI Key:  WRLIXNPBHOQWLQ-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

Calculated Properties

Molecular Weight: 531.75

Molecular Weight (Monoisotopic): 531.2901

AlogP: 4.27

#Rotatable Bonds: 12

Polar Surface Area: 81.87

Molecular Species: BASE

HBA: 7

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 10.58

CX LogP: 1.93

CX LogD: -3.45

Aromatic Rings: 4

Heavy Atoms: 38

QED Weighted: 0.21

Np Likeness Score: -0.79

References

1. de Lucio H, Revuelto A, Carriles AA, de Castro S, García-González S, García-Soriano JC, Alcón-Calderón M, Sánchez-Murcia PA, Hermoso JA, Gago F, Camarasa MJ, Jiménez-Ruiz A, Velázquez S..  (2022)  Identification of 1,2,3-triazolium salt-based inhibitors of Leishmania infantum trypanothione disulfide reductase with enhanced antileishmanial potency in cellulo and increased selectivity.,  244  [PMID:36332553] [10.1016/j.ejmech.2022.114878]

Source

Source(1):

• Scientific Literature