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3-(1-(6-Amino-9H-purin-9-yl)ethyl)-2-(4-fluorophenyl)-2H-benzo[e][1,2,4]thiadiazine 1,1-dioxide ID: ALA4543408
Chembl Id: CHEMBL4543408
PubChem CID: 130337562
Max Phase: Preclinical
Molecular Formula: C20H16FN7O2S
Molecular Weight: 437.46
Molecule Type: Unknown
Associated Items:
Names and Identifiers Canonical SMILES: CC(C1=Nc2ccccc2S(=O)(=O)N1c1ccc(F)cc1)n1cnc2c(N)ncnc21
Standard InChI: InChI=1S/C20H16FN7O2S/c1-12(27-11-25-17-18(22)23-10-24-20(17)27)19-26-15-4-2-3-5-16(15)31(29,30)28(19)14-8-6-13(21)7-9-14/h2-12H,1H3,(H2,22,23,24)
Standard InChI Key: MEDBWGCIKDUFTE-UHFFFAOYSA-N
Associated Targets(Human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: UnknownTopical: NoFirst In Class: NoBlack Box: NoChirality: NoAvailability: NoProdrug: No
Calculated Properties Molecular Weight: 437.46Molecular Weight (Monoisotopic): 437.1070AlogP: 3.05#Rotatable Bonds: 3Polar Surface Area: 119.36Molecular Species: NEUTRALHBA: 8HBD: 1#RO5 Violations: ┄HBA (Lipinski): 9HBD (Lipinski): 2#RO5 Violations (Lipinski): ┄CX Acidic pKa: ┄CX Basic pKa: 4.08CX LogP: 2.52CX LogD: 2.52Aromatic Rings: 4Heavy Atoms: 31QED Weighted: 0.53Np Likeness Score: -1.17
References 1. Ma X, Wei J, Wang C, Gu D, Hu Y, Sheng R.. (2019) Design, synthesis and biological evaluation of novel benzothiadiazine derivatives as potent PI3Kδ-selective inhibitors for treating B-cell-mediated malignancies., 170 [PMID:30878826 ] [10.1016/j.ejmech.2019.03.005 ]