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ID: ALA5172852
Max Phase: Preclinical
Molecular Formula: C11H9NO2S
Molecular Weight: 219.26
Associated Items:
Representations Canonical SMILES: C#Cc1ccc(S(=O)(=O)N(C)C#C)cc1
Standard InChI: InChI=1S/C11H9NO2S/c1-4-10-6-8-11(9-7-10)15(13,14)12(3)5-2/h1-2,6-9H,3H3
Standard InChI Key: XAIUFEFEURININ-UHFFFAOYSA-N
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
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: 219.26Molecular Weight (Monoisotopic): 219.0354AlogP: 0.88#Rotatable Bonds: 2Polar Surface Area: 37.38Molecular Species: NEUTRALHBA: 2HBD: 0#RO5 Violations: 0HBA (Lipinski): 3HBD (Lipinski): 0#RO5 Violations (Lipinski): 0CX Acidic pKa: CX Basic pKa: CX LogP: 1.65CX LogD: 1.65Aromatic Rings: 1Heavy Atoms: 15QED Weighted: 0.55Np Likeness Score: -1.38
References 1. Li S, Zhang P, Xu F, Hu S, Liu J, Tan Y, Tu Z, Sun H, Zhang ZM, He QY, Sun P, Ding K, Li Z.. (2022) Ynamide Electrophile for the Profiling of Ligandable Carboxyl Residues in Live Cells and the Development of New Covalent Inhibitors., 65 (15.0): [PMID:35880853 ] [10.1021/acs.jmedchem.2c00272 ]
