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2-mercapto-2-methyl-N-(6-(3-methyl-5-phenylisoxazol-4-yl)hex-5-yn-1-yl)propanamide ID: ALA5271068
Chembl Id: CHEMBL5271068
Max Phase: Preclinical
Molecular Formula: C20H24N2O2S
Molecular Weight: 356.49
Associated Items:
Names and Identifiers Canonical SMILES: Cc1noc(-c2ccccc2)c1C#CCCCCNC(=O)C(C)(C)S
Standard InChI: InChI=1S/C20H24N2O2S/c1-15-17(18(24-22-15)16-11-7-6-8-12-16)13-9-4-5-10-14-21-19(23)20(2,3)25/h6-8,11-12,25H,4-5,10,14H2,1-3H3,(H,21,23)
Standard InChI Key: VHNISSUREJJHQB-UHFFFAOYSA-N
Associated Targets(Human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: Topical: 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: 356.49Molecular Weight (Monoisotopic): 356.1558AlogP: 4.00#Rotatable Bonds: 6Polar Surface Area: 55.13Molecular Species: NEUTRALHBA: 4HBD: 2#RO5 Violations: 0HBA (Lipinski): 4HBD (Lipinski): 1#RO5 Violations (Lipinski): 0CX Acidic pKa: 9.25CX Basic pKa: 0.80CX LogP: 3.86CX LogD: 3.86Aromatic Rings: 2Heavy Atoms: 25QED Weighted: 0.47Np Likeness Score: -0.54
References 1. Tavares MT, Kozikowski AP, Shen S.. (2021) Mercaptoacetamide: A promising zinc-binding group for the discovery of selective histone deacetylase 6 inhibitors., 209 [PMID:33035922 ] [10.1016/j.ejmech.2020.112887 ]