3-(1-(6-Amino-9H-purin-9-yl)ethyl)-8-fluoro-2-phenyl-2Hbenzo[e][1,2,4]thiadiazine 1,1-dioxide

ID: ALA4457627

Chembl Id: CHEMBL4457627

PubChem CID: 130338906

Max Phase: Preclinical

Molecular Formula: C20H16FN7O2S

Molecular Weight: 437.46

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(C1=Nc2cccc(F)c2S(=O)(=O)N1c1ccccc1)n1cnc2c(N)ncnc21

Standard InChI:  InChI=1S/C20H16FN7O2S/c1-12(27-11-25-16-18(22)23-10-24-20(16)27)19-26-15-9-5-8-14(21)17(15)31(29,30)28(19)13-6-3-2-4-7-13/h2-12H,1H3,(H2,22,23,24)

Standard InChI Key:  VHCMWAOBQYOQJG-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4457627

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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: 437.46

Molecular Weight (Monoisotopic): 437.1070

AlogP: 3.05

#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: 2.52

CX LogD: 2.52

Aromatic Rings: 4

Heavy Atoms: 31

QED Weighted: 0.53

Np Likeness Score: -0.95

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