3-(1-(6-Amino-9H-purin-9-yl)ethyl)-2-(pyridin-3-yl)-2H-benzo[e][1,2,4]thiadiazine 1,1-dioxide

ID: ALA4476052

Chembl Id: CHEMBL4476052

PubChem CID: 130338910

Max Phase: Preclinical

Molecular Formula: C19H16N8O2S

Molecular Weight: 420.46

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(C1=Nc2ccccc2S(=O)(=O)N1c1cccnc1)n1cnc2c(N)ncnc21

Standard InChI:  InChI=1S/C19H16N8O2S/c1-12(26-11-24-16-17(20)22-10-23-19(16)26)18-25-14-6-2-3-7-15(14)30(28,29)27(18)13-5-4-8-21-9-13/h2-12H,1H3,(H2,20,22,23)

Standard InChI Key:  FYIKMPTZRQOSIZ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4476052

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 420.46

Molecular Weight (Monoisotopic): 420.1117

AlogP: 2.30

#Rotatable Bonds: 3

Polar Surface Area: 132.25

Molecular Species: NEUTRAL

HBA: 9

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 10

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 4.29

CX LogP: 1.16

CX LogD: 1.16

Aromatic Rings: 4

Heavy Atoms: 30

QED Weighted: 0.54

Np Likeness Score: -1.09

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

Source(1):

• Scientific Literature