1-(4-(4-(2-([1,1'-Biphenyl]-4-yl)ethyl)thiazol-2-yl)-3-(2-(2-oxoimidazolidin-1-yl)ethoxy)phenyl)-4-(4-ammoniobutyl)-3-methyl-1H-1,2,3-triazol-3-ium 2,2,2 trifluoroacetate trifluoromethanesulfonate

ID: ALA5269349

Max Phase: Preclinical

Molecular Formula: C38H41F6N7O7S2

Molecular Weight: 622.82

Associated Items:

Bioactivity Summary Target Summary Assay Summary

This compound is not in our inventory system

Names and Identifiers

Canonical SMILES: C[n+]1nn(-c2ccc(-c3nc(CCc4ccc(-c5ccccc5)cc4)cs3)c(OCCN3CCNC3=O)c2)cc1CCCCN.O=C(O)C(F)(F)F.O=S(=O)([O-])C(F)(F)F

Standard InChI: InChI=1S/C35H39N7O2S.C2HF3O2.CHF3O3S/c1-40-31(9-5-6-18-36)24-42(39-40)30-16-17-32(33(23-30)44-22-21-41-20-19-37-35(41)43)34-38-29(25-45-34)15-12-26-10-13-28(14-11-26)27-7-3-2-4-8-27;3-2(4,5)1(6)7;2-1(3,4)8(5,6)7/h2-4,7-8,10-11,13-14,16-17,23-25H,5-6,9,12,15,18-22,36H2,1H3;(H,6,7);(H,5,6,7)

Standard InChI Key: DRUJOKCPVUXITN-UHFFFAOYSA-N

Molfile:

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M  CHG  2   3   1  58  -1
M  END

Associated Targets(Human)

NR3C1 Tclin Glucocorticoid receptor (14987 Activities)

Discover Target: NR3C1

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

HepG2 (196354 Activities)

Explore this target

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

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

TPR Trypanothione reductase (189 Activities)

Discover Target: TPR

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

TPR Trypanothione reductase (965 Activities)

Discover Target: TPR

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

TPR Trypanothione reductase (3 Activities)

Discover Target: TPR

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:	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:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 622.82	Molecular Weight (Monoisotopic): 622.2959	AlogP: 4.96	#Rotatable Bonds: 14
Polar Surface Area: 102.18	Molecular Species: BASE	HBA: 7	HBD: 2
#RO5 Violations: 1	HBA (Lipinski): 9	HBD (Lipinski): 3	#RO5 Violations (Lipinski): 1
CX Acidic pKa: 13.39	CX Basic pKa: 10.20	CX LogP: 2.43	CX LogD: -0.17
Aromatic Rings: 5	Heavy Atoms: 45	QED Weighted: 0.13	Np Likeness Score: -0.99

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]

1-(4-(4-(2-([1,1'-Biphenyl]-4-yl)ethyl)thiazol-2-yl)-3-(2-(2-oxoimidazolidin-1-yl)ethoxy)phenyl)-4-(4-ammoniobutyl)-3-methyl-1H-1,2,3-triazol-3-ium 2,2,2 trifluoroacetate trifluoromethanesulfonate

Names and Identifiers

Associated Targets(Human)

Associated Targets(non-human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source