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N-(3-bromo-4-hydroxyphenyl)-4-isopropylbenzenesulfonamide ID: ALA3416551
Chembl Id: CHEMBL3416551
PubChem CID: 992511
Max Phase: Preclinical
Molecular Formula: C15H16BrNO3S
Molecular Weight: 370.27
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: CC(C)c1ccc(S(=O)(=O)Nc2ccc(O)c(Br)c2)cc1
Standard InChI: InChI=1S/C15H16BrNO3S/c1-10(2)11-3-6-13(7-4-11)21(19,20)17-12-5-8-15(18)14(16)9-12/h3-10,17-18H,1-2H3
Standard InChI Key: PHFZAIMLJZXLKT-UHFFFAOYSA-N
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: 370.27Molecular Weight (Monoisotopic): 369.0034AlogP: 4.08#Rotatable Bonds: 4Polar Surface Area: 66.40Molecular Species: NEUTRALHBA: 3HBD: 2#RO5 Violations: ┄HBA (Lipinski): 4HBD (Lipinski): 2#RO5 Violations (Lipinski): ┄CX Acidic pKa: 7.84CX Basic pKa: ┄CX LogP: 4.17CX LogD: 4.02Aromatic Rings: 2Heavy Atoms: 21QED Weighted: 0.80Np Likeness Score: -1.08
References 1. Dahlin JL, Nissink JW, Strasser JM, Francis S, Higgins L, Zhou H, Zhang Z, Walters MA.. (2015) PAINS in the assay: chemical mechanisms of assay interference and promiscuous enzymatic inhibition observed during a sulfhydryl-scavenging HTS., 58 (5): [PMID:25634295 ] [10.1021/jm5019093 ]