1-(2-(5-(4-(4-aminobutyl)-1H-1,2,3-triazol-1-yl)-2-(4-(2-(naphthalen-1-yl)ethyl)thiazol-2-yl)phenoxy)ethyl)imidazolidin-2-one 2,2,2-trifluoroacetic acid

ID: ALA5287925

Max Phase: Preclinical

Molecular Formula: C34H36F3N7O4S

Molecular Weight: 581.75

Names and Identifiers

Canonical SMILES:  NCCCCc1cn(-c2ccc(-c3nc(CCc4cccc5ccccc45)cs3)c(OCCN3CCNC3=O)c2)nn1.O=C(O)C(F)(F)F

Standard InChI:  InChI=1S/C32H35N7O2S.C2HF3O2/c33-15-4-3-9-25-21-39(37-36-25)27-13-14-29(30(20-27)41-19-18-38-17-16-34-32(38)40)31-35-26(22-42-31)12-11-24-8-5-7-23-6-1-2-10-28(23)24;3-2(4,5)1(6)7/h1-2,5-8,10,13-14,20-22H,3-4,9,11-12,15-19,33H2,(H,34,40);(H,6,7)

Standard InChI Key:  DFGNSXJTRCZIBT-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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M  END

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: 581.75

Molecular Weight (Monoisotopic): 581.2573

AlogP: 5.01

#Rotatable Bonds: 13

Polar Surface Area: 111.19

Molecular Species: BASE

HBA: 8

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 9

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 13.44

CX Basic pKa: 10.20

CX LogP: 4.75

CX LogD: 2.14

Aromatic Rings: 5

Heavy Atoms: 42

QED Weighted: 0.19

Np Likeness Score: -1.44

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