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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

Alternative Forms

  1. Parent:

    ALA4543408

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Associated Targets(Human)

PIK3R1 Tchem PI3-kinase p110-delta/p85-alpha (1508 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: UnknownTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Calculated Properties

Molecular Weight: 437.46Molecular Weight (Monoisotopic): 437.1070AlogP: 3.05#Rotatable Bonds: 3
Polar 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: 2.52
Aromatic 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]

Source