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3-Decyl-5-(2-heptyloxyethyl)-4-methyl-1,3-thiazol-3-ium iodide ID: ALA3753696
Chembl Id: CHEMBL3753696
PubChem CID: 127026371
Max Phase: Preclinical
Molecular Formula: C23H44INOS
Molecular Weight: 382.68
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: CCCCCCCCCC[n+]1csc(CCOCCCCCCC)c1C.[I-]
Standard InChI: InChI=1S/C23H44NOS.HI/c1-4-6-8-10-11-12-13-15-18-24-21-26-23(22(24)3)17-20-25-19-16-14-9-7-5-2;/h21H,4-20H2,1-3H3;1H/q+1;/p-1
Standard InChI Key: MKRVVDYPAZVYEO-UHFFFAOYSA-M
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: 382.68Molecular Weight (Monoisotopic): 382.3138AlogP: 7.01#Rotatable Bonds: 18Polar Surface Area: 13.11Molecular Species: NEUTRALHBA: 2HBD: 0#RO5 Violations: 1HBA (Lipinski): 2HBD (Lipinski): 0#RO5 Violations (Lipinski): 1CX Acidic pKa: CX Basic pKa: CX LogP: 4.21CX LogD: 4.21Aromatic Rings: 1Heavy Atoms: 26QED Weighted: 0.20Np Likeness Score: -0.15
References 1. Zablotskaya A, Segal I, Geronikaki A, Kazachonokh G, Popelis Y, Shestakova I, Nikolajeva V, Eze D. (2015) Synthesis and biological evaluation of lipid-like 5-(2-hydroxyethyl)-4-methyl-1,3-thiazole derivatives as potential anticancer and antimicrobial agents, 6 (8): [10.1039/C5MD00140D ]
