1-(2-(5-(4-(4-Ammoniumbutyl)-1H-1,2,3-triazol-1-yl)-2-(4-(2-(naphthalen-2-yl)ethyl)thiazol-2-yl)phenoxy)ethyl)imidazolidin-2-one 2,2,2-Trifluoroacetate

ID: ALA4854942

Chembl Id: CHEMBL4854942

PubChem CID: 138691064

Max Phase: Preclinical

Molecular Formula: C34H36F3N7O4S

Molecular Weight: 581.75

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  NCCCCc1cn(-c2ccc(-c3nc(CCc4ccc5ccccc5c4)cs3)c(OCCN3CCNC3=O)c2)nn1.O=C(O)C(F)(F)F

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

Standard InChI Key:  JUNZAGPVRQSQDI-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: 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: -1.35

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]

Source

Source(1):

• Scientific Literature