N-[(1S)-1-(8-chloro-1,1-dioxo-2-phenyl-1lambda6,2,4-benzothiadiazin-3-yl)ethyl]-9H-purin-6-amine

ID: ALA4468379

Chembl Id: CHEMBL4468379

PubChem CID: 155532858

Max Phase: Preclinical

Molecular Formula: C20H16ClN7O2S

Molecular Weight: 453.92

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C[C@H](Nc1ncnc2[nH]cnc12)C1=Nc2cccc(Cl)c2S(=O)(=O)N1c1ccccc1

Standard InChI:  InChI=1S/C20H16ClN7O2S/c1-12(26-19-16-18(23-10-22-16)24-11-25-19)20-27-15-9-5-8-14(21)17(15)31(29,30)28(20)13-6-3-2-4-7-13/h2-12H,1H3,(H2,22,23,24,25,26)/t12-/m0/s1

Standard InChI Key:  XIKOUZAURDUGPE-LBPRGKRZSA-N

Alternative Forms

1. Parent:

   

   ALA4468379

   ---

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: 453.92

Molecular Weight (Monoisotopic): 453.0775

AlogP: 3.75

#Rotatable Bonds: 4

Polar Surface Area: 116.23

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.86

CX Basic pKa: 3.25

CX LogP: 3.06

CX LogD: 3.05

Aromatic Rings: 4

Heavy Atoms: 31

QED Weighted: 0.49

Np Likeness Score: -1.06

References

1. Perry MWD, Abdulai R, Mogemark M, Petersen J, Thomas MJ, Valastro B, Westin Eriksson A..  (2019)  Evolution of PI3Kγ and δ Inhibitors for Inflammatory and Autoimmune Diseases.,  62  (10): [PMID:30582813] [10.1021/acs.jmedchem.8b01298]

2. 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