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4-Amino-6-((1-(8-chloro-1,1-dioxido-2-phenyl-2H-benzo[e][1,2,4]thiadiazin-3-yl)ethyl)amino)pyrimidine-5-carbonitrile ID: ALA4471679
Chembl Id: CHEMBL4471679
PubChem CID: 130337670
Max Phase: Preclinical
Molecular Formula: C20H16ClN7O2S
Molecular Weight: 453.92
Molecule Type: Unknown
Associated Items:
Names and Identifiers Canonical SMILES: CC(Nc1ncnc(N)c1C#N)C1=Nc2cccc(Cl)c2S(=O)(=O)N1c1ccccc1
Standard InChI: InChI=1S/C20H16ClN7O2S/c1-12(26-19-14(10-22)18(23)24-11-25-19)20-27-16-9-5-8-15(21)17(16)31(29,30)28(20)13-6-3-2-4-7-13/h2-9,11-12H,1H3,(H3,23,24,25,26)
Standard InChI Key: QMJILXLIXCRYEW-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: 453.92Molecular Weight (Monoisotopic): 453.0775AlogP: 3.32#Rotatable Bonds: 4Polar Surface Area: 137.36Molecular Species: NEUTRALHBA: 8HBD: 2#RO5 Violations: ┄HBA (Lipinski): 9HBD (Lipinski): 3#RO5 Violations (Lipinski): ┄CX Acidic pKa: ┄CX Basic pKa: 3.64CX LogP: 3.02CX LogD: 3.02Aromatic Rings: 3Heavy Atoms: 31QED Weighted: 0.62Np Likeness Score: -1.23
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 ]