1-(2-(2-(4-(2-([1,1'-Biphenyl]-4-yl)ethyl)thiazol-2-yl)-5-(4-(3-ammoniumpropyl)-1H-1,2,3-triazol-1-yl)phenoxy)ethyl)imidazolidin-2-one 2,2,2-trifluoroacetate

ID: ALA4859916

PubChem CID: 138691106

Max Phase: Preclinical

Molecular Formula: C35H36F3N7O4S

Molecular Weight: 593.76

Molecule Type: Unknown

Associated Items:

Bioactivity Summary Target Summary Assay Summary

This compound is not in our inventory system

Names and Identifiers

Canonical SMILES: NCCCc1cn(-c2ccc(-c3nc(CCc4ccc(-c5ccccc5)cc4)cs3)c(OCCN3CCNC3=O)c2)nn1.O=C(O)C(F)(F)F

Standard InChI: InChI=1S/C33H35N7O2S.C2HF3O2/c34-16-4-7-27-22-40(38-37-27)29-14-15-30(31(21-29)42-20-19-39-18-17-35-33(39)41)32-36-28(23-43-32)13-10-24-8-11-26(12-9-24)25-5-2-1-3-6-25;3-2(4,5)1(6)7/h1-3,5-6,8-9,11-12,14-15,21-23H,4,7,10,13,16-20,34H2,(H,35,41);(H,6,7)

Standard InChI Key: XGPBAEFRMSINFY-UHFFFAOYSA-N

Molfile:

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M  END

Associated Targets(non-human)

TRYR Trypanothione reductase (236 Activities)

Discover Target: TRYR

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Leishmania infantum (5912 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

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

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: 593.76	Molecular Weight (Monoisotopic): 593.2573	AlogP: 5.14	#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: 10.04	CX LogP: 4.96	CX LogD: 2.46
Aromatic Rings: 5	Heavy Atoms: 43	QED Weighted: 0.20	Np Likeness Score: -1.38

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]

1-(2-(2-(4-(2-([1,1'-Biphenyl]-4-yl)ethyl)thiazol-2-yl)-5-(4-(3-ammoniumpropyl)-1H-1,2,3-triazol-1-yl)phenoxy)ethyl)imidazolidin-2-one 2,2,2-trifluoroacetate

Names and Identifiers

Associated Targets(Human)

Associated Targets(non-human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source