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N-(3-bromo-4-hydroxynaphthalen-1-yl)-4-fluorobenzenesulfonamide ID: ALA3416544
Chembl Id: CHEMBL3416544
PubChem CID: 2269888
Max Phase: Preclinical
Molecular Formula: C16H11BrFNO3S
Molecular Weight: 396.24
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: O=S(=O)(Nc1cc(Br)c(O)c2ccccc12)c1ccc(F)cc1
Standard InChI: InChI=1S/C16H11BrFNO3S/c17-14-9-15(12-3-1-2-4-13(12)16(14)20)19-23(21,22)11-7-5-10(18)6-8-11/h1-9,19-20H
Standard InChI Key: CAMNZAZSAHUYIQ-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: 396.24Molecular Weight (Monoisotopic): 394.9627AlogP: 4.25#Rotatable Bonds: 3Polar Surface Area: 66.40Molecular Species: NEUTRALHBA: 3HBD: 2#RO5 Violations: ┄HBA (Lipinski): 4HBD (Lipinski): 2#RO5 Violations (Lipinski): ┄CX Acidic pKa: 7.49CX Basic pKa: ┄CX LogP: 4.06CX LogD: 3.72Aromatic Rings: 3Heavy Atoms: 23QED Weighted: 0.65Np Likeness Score: -1.27
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 ]