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1-(4-(4-(2-([1,1'-biphenyl]-4-yl)ethyl)-5-phenylthiazol-2-yl)-3-(2-(2-oxoimidazolidin-1-yl)ethoxy)phenyl)-4-(4-aminobutyl)-3-methyl-1H-1,2,3-triazol-3-ium 2,2,2-trifluoroacetate trifluoromethanesulfonic acid ID: ALA5277682
Max Phase: Preclinical
Molecular Formula: C44H45F6N7O7S2
Molecular Weight: 698.92
This compound is available for customization.
Associated Items:
Names and Identifiers Canonical SMILES: C[n+]1nn(-c2ccc(-c3nc(CCc4ccc(-c5ccccc5)cc4)c(-c4ccccc4)s3)c(OCCN3CCNC3=O)c2)cc1CCCCN.O=C(O)C(F)(F)F.O=S(=O)([O-])C(F)(F)F
Standard InChI: InChI=1S/C41H43N7O2S.C2HF3O2.CHF3O3S/c1-46-35(14-8-9-23-42)29-48(45-46)34-20-21-36(38(28-34)50-27-26-47-25-24-43-41(47)49)40-44-37(39(51-40)33-12-6-3-7-13-33)22-17-30-15-18-32(19-16-30)31-10-4-2-5-11-31;3-2(4,5)1(6)7;2-1(3,4)8(5,6)7/h2-7,10-13,15-16,18-21,28-29H,8-9,14,17,22-27,42H2,1H3;(H,6,7);(H,5,6,7)
Standard InChI Key: DVTKJUFCVZBHFQ-UHFFFAOYSA-N
Molfile:
RDKit 2D
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3.5729 -1.0308 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
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4.5376 2.8682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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4.5376 2.0435 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
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5.9669 2.8682 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2523 4.1050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2857 -3.5359 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5714 -3.1225 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
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3.7464 -3.1225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3339 -3.8370 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
2.9213 -3.1225 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
3.3339 -2.4080 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
3 2 1 0
4 3 1 0
5 4 1 0
6 5 1 0
6 7 2 0
8 7 1 0
8 9 1 0
9 10 2 0
11 10 1 0
12 11 2 0
12 13 1 0
13 14 2 0
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40 45 1 0
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47 46 2 0
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56 58 2 0
60 59 2 0
60 61 2 0
60 62 1 0
63 60 1 0
63 64 1 0
63 65 1 0
63 66 1 0
M CHG 2 36 1 62 -1
M END Associated Targets(Human) Associated Targets(non-human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: Topical: NoFirst In Class: NoBlack Box: NoChirality: NoAvailability: NoProdrug: No
Calculated Properties Molecular Weight: 698.92Molecular Weight (Monoisotopic): 698.3272AlogP: 6.62#Rotatable Bonds: 15Polar Surface Area: 102.18Molecular Species: BASEHBA: 7HBD: 2#RO5 Violations: 2HBA (Lipinski): 9HBD (Lipinski): 3#RO5 Violations (Lipinski): 2CX Acidic pKa: 13.55CX Basic pKa: 10.20CX LogP: 4.08CX LogD: 1.47Aromatic Rings: 6Heavy Atoms: 51QED Weighted: 0.09Np Likeness Score: -0.71
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 ]