1-(2-(5-(4-(4-Ammoniobutyl)-1H-1,2,3-triazol-1-yl)-2-(4,5-diphenylthiazol-2-yl)phenoxy)ethyl)imidazolidin-2-one 2,2,2-Trifluoroacetate

ID: ALA4855840

Chembl Id: CHEMBL4855840

PubChem CID: 138691003

Max Phase: Preclinical

Molecular Formula: C34H34F3N7O4S

Molecular Weight: 579.73

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  NCCCCc1cn(-c2ccc(-c3nc(-c4ccccc4)c(-c4ccccc4)s3)c(OCCN3CCNC3=O)c2)nn1.O=C(O)C(F)(F)F

Standard InChI:  InChI=1S/C32H33N7O2S.C2HF3O2/c33-16-8-7-13-25-22-39(37-36-25)26-14-15-27(28(21-26)41-20-19-38-18-17-34-32(38)40)31-35-29(23-9-3-1-4-10-23)30(42-31)24-11-5-2-6-12-24;3-2(4,5)1(6)7/h1-6,9-12,14-15,21-22H,7-8,13,16-20,33H2,(H,34,40);(H,6,7)

Standard InChI Key:  RZVHJTRGHNHACL-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 579.73

Molecular Weight (Monoisotopic): 579.2416

AlogP: 5.41

#Rotatable Bonds: 12

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: 13.76

CX Basic pKa: 10.21

CX LogP: 5.02

CX LogD: 2.42

Aromatic Rings: 5

Heavy Atoms: 42

QED Weighted: 0.19

Np Likeness Score: -1.36

References

1. Revuelto A, de Lucio H, García-Soriano JC, Sánchez-Murcia PA, Gago F, Jiménez-Ruiz A, Camarasa MJ, Velázquez S..  (2021)  Efficient Dimerization Disruption of Leishmania infantum Trypanothione Reductase by Triazole-phenyl-thiazoles.,  64  (9.0): [PMID:33945281] [10.1021/acs.jmedchem.1c00206]

2. 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