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N-(4-hydroxy-2-methylphenyl)-2-thiophenesulfonamide ID: ALA2440209
Chembl Id: CHEMBL2440209
PubChem CID: 4826382
Max Phase: Preclinical
Molecular Formula: C11H11NO3S2
Molecular Weight: 269.35
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: Cc1cc(O)ccc1NS(=O)(=O)c1cccs1
Standard InChI: InChI=1S/C11H11NO3S2/c1-8-7-9(13)4-5-10(8)12-17(14,15)11-3-2-6-16-11/h2-7,12-13H,1H3
Standard InChI Key: OVFJSJMEVZWKRQ-UHFFFAOYSA-N
Associated Targets(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: 269.35Molecular Weight (Monoisotopic): 269.0180AlogP: 2.56#Rotatable Bonds: 3Polar Surface Area: 66.40Molecular Species: ACIDHBA: 4HBD: 2#RO5 Violations: ┄HBA (Lipinski): 4HBD (Lipinski): 2#RO5 Violations (Lipinski): ┄CX Acidic pKa: 6.43CX Basic pKa: ┄CX LogP: 2.62CX LogD: 1.91Aromatic Rings: 2Heavy Atoms: 17QED Weighted: 0.84Np Likeness Score: -2.01
References 1. Rouhana J, Hoh F, Estaran S, Henriquet C, Boublik Y, Kerkour A, Trouillard R, Martinez J, Pugnière M, Padilla A, Chavanieu A.. (2013) Fragment-based identification of a locus in the Sec7 domain of Arno for the design of protein-protein interaction inhibitors., 56 (21): [PMID:24112024 ] [10.1021/jm4009357 ]