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[2-bromo-4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-5-[[4-(trifluoromethyl)phenyl]methoxy]phenyl] 4-methylbenzenesulfonate ID: ALA1801440
Max Phase: Preclinical
Molecular Formula: C25H17BrF3NO6S2
Molecular Weight: 628.44
Molecule Type: Small molecule
Associated Items:
Representations Canonical SMILES: Cc1ccc(S(=O)(=O)Oc2cc(OCc3ccc(C(F)(F)F)cc3)c(/C=C3\SC(=O)NC3=O)cc2Br)cc1
Standard InChI: InChI=1S/C25H17BrF3NO6S2/c1-14-2-8-18(9-3-14)38(33,34)36-21-12-20(35-13-15-4-6-17(7-5-15)25(27,28)29)16(10-19(21)26)11-22-23(31)30-24(32)37-22/h2-12H,13H2,1H3,(H,30,31,32)/b22-11-
Standard InChI Key: VZLAPPLGBUXEDV-JJFYIABZSA-N
Associated Targets(Human) Associated Targets(non-human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: NoChirality: NoAvailability: NoProdrug: No
Drug Indications MESH ID MESH Heading EFO IDs EFO Terms Max Phase for Indication References
Mechanisms of Action Mechanism of Action Action Type target ID Target Name Target Type Target Organism Binding Site Name References
Properties Molecular Weight: 628.44Molecular Weight (Monoisotopic): 626.9633AlogP: 6.45#Rotatable Bonds: 7Polar Surface Area: 98.77Molecular Species: ACIDHBA: 7HBD: 1#RO5 Violations: 2HBA (Lipinski): 7HBD (Lipinski): 1#RO5 Violations (Lipinski): 2CX Acidic pKa: 6.35CX Basic pKa: CX LogP: 6.79CX LogD: 5.76Aromatic Rings: 3Heavy Atoms: 38QED Weighted: 0.24Np Likeness Score: -1.18
References 1. Bhattarai BR, Kafle B, Hwang JS, Ham SW, Lee KH, Park H, Han IO, Cho H.. (2010) Novel thiazolidinedione derivatives with anti-obesity effects: dual action as PTP1B inhibitors and PPAR-γ activators., 20 (22): [PMID:20850970 ] [10.1016/j.bmcl.2010.08.130 ]
