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N-(3-(3,4-dichlorobenzylamino)propyl)-3,5-bis(trifluoromethyl)benzenesulfonamide ID: ALA5195316
Chembl Id: CHEMBL5195316
PubChem CID: 168289717
Max Phase: Preclinical
Molecular Formula: C18H16Cl2F6N2O2S
Molecular Weight: 509.30
Associated Items:
Names and Identifiers Canonical SMILES: O=S(=O)(NCCCNCc1ccc(Cl)c(Cl)c1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
Standard InChI: InChI=1S/C18H16Cl2F6N2O2S/c19-15-3-2-11(6-16(15)20)10-27-4-1-5-28-31(29,30)14-8-12(17(21,22)23)7-13(9-14)18(24,25)26/h2-3,6-9,27-28H,1,4-5,10H2
Standard InChI Key: IZDHPSYHYBWBOP-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
Calculated Properties Molecular Weight: 509.30Molecular Weight (Monoisotopic): 508.0214AlogP: 5.49#Rotatable Bonds: 8Polar Surface Area: 58.20Molecular Species: BASEHBA: 3HBD: 2#RO5 Violations: 2HBA (Lipinski): 4HBD (Lipinski): 2#RO5 Violations (Lipinski): 2CX Acidic pKa: 9.88CX Basic pKa: 9.01CX LogP: 4.79CX LogD: 3.51Aromatic Rings: 2Heavy Atoms: 31QED Weighted: 0.37Np Likeness Score: -1.44
References 1. Sun J, Ambrus JI, Baker JR, Russell CC, Cossar PJ, Sakoff JA, Scarlett CJ, McCluskey A.. (2022) 3,5-Bis(trifluoromethyl)phenylsulfonamides, a novel pancreatic cancer active lead. Investigation of the terminal aromatic moiety., 61 [PMID:35114371 ] [10.1016/j.bmcl.2022.128591 ]