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

ID: ALA4513312

Chembl Id: CHEMBL4513312

PubChem CID: 130337561

Max Phase: Preclinical

Molecular Formula: C20H17N7O2S

Molecular Weight: 419.47

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(C1=Nc2ccccc2S(=O)(=O)N1c1ccccc1)n1cnc2c(N)ncnc21

Standard InChI:  InChI=1S/C20H17N7O2S/c1-13(26-12-24-17-18(21)22-11-23-20(17)26)19-25-15-9-5-6-10-16(15)30(28,29)27(19)14-7-3-2-4-8-14/h2-13H,1H3,(H2,21,22,23)

Standard InChI Key:  LBIWHPFCTHZQKZ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4513312

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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: 419.47

Molecular Weight (Monoisotopic): 419.1164

AlogP: 2.91

#Rotatable Bonds: 3

Polar Surface Area: 119.36

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 4.08

CX LogP: 2.37

CX LogD: 2.37

Aromatic Rings: 4

Heavy Atoms: 30

QED Weighted: 0.55

Np Likeness Score: -0.93

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