1,1'-((((1,3-Phenylenebis(thiazole-4,2-diyl))bis(5-(4-(4-ammoniobutyl)-1H-1,2,3-triazol-1-yl)-2,1-phenylene))bis(oxy))bis(ethane-2,1-diyl))bis(imidazolidin-2-one)bis(2,2,2-trifluoroacetate)

ID: ALA4859269

PubChem CID: 164615984

Max Phase: Preclinical

Molecular Formula: C50H54F6N14O8S2

Molecular Weight: 929.15

Molecule Type: Unknown

This compound is available for customization.

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: NCCCCc1cn(-c2ccc(-c3nc(-c4cccc(-c5csc(-c6ccc(-n7cc(CCCCN)nn7)cc6OCCN6CCNC6=O)n5)c4)cs3)c(OCCN3CCNC3=O)c2)nn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F

Standard InChI: InChI=1S/C46H52N14O4S2.2C2HF3O2/c47-14-3-1-8-33-27-59(55-53-33)35-10-12-37(41(25-35)63-22-20-57-18-16-49-45(57)61)43-51-39(29-65-43)31-6-5-7-32(24-31)40-30-66-44(52-40)38-13-11-36(60-28-34(54-56-60)9-2-4-15-48)26-42(38)64-23-21-58-19-17-50-46(58)62;2*3-2(4,5)1(6)7/h5-7,10-13,24-30H,1-4,8-9,14-23,47-48H2,(H,49,61)(H,50,62);2*(H,6,7)

Standard InChI Key: LXELEDFZDMIGOY-UHFFFAOYSA-N

Molfile:

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M  END

Associated Targets(non-human)

TPR Trypanothione reductase (189 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: 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: 929.15	Molecular Weight (Monoisotopic): 928.3737	AlogP: 5.80	#Rotatable Bonds: 22
Polar Surface Area: 222.38	Molecular Species: BASE	HBA: 16	HBD: 4
#RO5 Violations: 3	HBA (Lipinski): 18	HBD (Lipinski): 6	#RO5 Violations (Lipinski): 4
CX Acidic pKa: 13.27	CX Basic pKa: 10.51	CX LogP: 4.78	CX LogD: -0.42
Aromatic Rings: 7	Heavy Atoms: 66	QED Weighted: 0.06	Np Likeness Score: -0.91

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]

1,1'-((((1,3-Phenylenebis(thiazole-4,2-diyl))bis(5-(4-(4-ammoniobutyl)-1H-1,2,3-triazol-1-yl)-2,1-phenylene))bis(oxy))bis(ethane-2,1-diyl))bis(imidazolidin-2-one)bis(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