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

ID: ALA4572206

Chembl Id: CHEMBL4572206

PubChem CID: 152797431

Max Phase: Preclinical

Molecular Formula: C21H18FN7O2S

Molecular Weight: 451.49

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCC(C1=Nc2ccccc2S(=O)(=O)N1c1ccc(F)cc1)n1cnc2c(N)ncnc21

Standard InChI:  InChI=1S/C21H18FN7O2S/c1-2-16(28-12-26-18-19(23)24-11-25-21(18)28)20-27-15-5-3-4-6-17(15)32(30,31)29(20)14-9-7-13(22)8-10-14/h3-12,16H,2H2,1H3,(H2,23,24,25)

Standard InChI Key:  SMKQEYQYYIACKV-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4572206

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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: 451.49

Molecular Weight (Monoisotopic): 451.1227

AlogP: 3.44

#Rotatable Bonds: 4

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: 4.07

CX LogP: 3.04

CX LogD: 3.04

Aromatic Rings: 4

Heavy Atoms: 32

QED Weighted: 0.51

Np Likeness Score: -1.18

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