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

ID: ALA4465857

Chembl Id: CHEMBL4465857

PubChem CID: 130337541

Max Phase: Preclinical

Molecular Formula: C22H18F3N7O3S

Molecular Weight: 517.49

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C22H18F3N7O3S/c1-2-16(31-12-29-18-19(26)27-11-28-21(18)31)20-30-15-5-3-4-6-17(15)36(33,34)32(20)13-7-9-14(10-8-13)35-22(23,24)25/h3-12,16H,2H2,1H3,(H2,26,27,28)

Standard InChI Key:  UCTLAJVOPFKJCO-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4465857

   ---

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: 517.49

Molecular Weight (Monoisotopic): 517.1144

AlogP: 4.20

#Rotatable Bonds: 5

Polar Surface Area: 128.59

Molecular Species: NEUTRAL

HBA: 9

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 4.07

CX LogP: 4.33

CX LogD: 4.33

Aromatic Rings: 4

Heavy Atoms: 36

QED Weighted: 0.42

Np Likeness Score: -1.07

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