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(S)-2-(4-Bromo-phenyl)-thiazolidine-4-carboxylic acid octadecylamide ID: ALA190247
Chembl Id: CHEMBL190247
PubChem CID: 44399843
Max Phase: Preclinical
Molecular Formula: C28H47BrN2OS
Molecular Weight: 539.67
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: CCCCCCCCCCCCCCCCCCNC(=O)[C@H]1CSC(c2ccc(Br)cc2)N1
Standard InChI: InChI=1S/C28H47BrN2OS/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-30-27(32)26-23-33-28(31-26)24-18-20-25(29)21-19-24/h18-21,26,28,31H,2-17,22-23H2,1H3,(H,30,32)/t26-,28?/m1/s1
Standard InChI Key: PKVLGGQPFGGQOM-HSLSYKTRSA-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
Calculated Properties Molecular Weight: 539.67Molecular Weight (Monoisotopic): 538.2592AlogP: 8.53#Rotatable Bonds: 19Polar Surface Area: 41.13Molecular Species: NEUTRALHBA: 3HBD: 2#RO5 Violations: 2HBA (Lipinski): 3HBD (Lipinski): 2#RO5 Violations (Lipinski): 2CX Acidic pKa: ┄CX Basic pKa: 6.20CX LogP: 9.51CX LogD: 9.49Aromatic Rings: 1Heavy Atoms: 33QED Weighted: 0.17Np Likeness Score: -0.34
References 1. Gududuru V, Hurh E, Dalton JT, Miller DD.. (2005) Discovery of 2-arylthiazolidine-4-carboxylic acid amides as a new class of cytotoxic agents for prostate cancer., 48 (7): [PMID:15801848 ] [10.1021/jm049208b ]