4-Amino-6-((1-(8-chloro-1,1-dioxido-2-phenyl-2H-benzo[e][1,2,4]thiadiazin-3-yl)propyl)amino)pyrimidine-5-carbonitrile

ID: ALA4465593

Chembl Id: CHEMBL4465593

PubChem CID: 153128887

Max Phase: Preclinical

Molecular Formula: C21H18ClN7O2S

Molecular Weight: 467.94

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCC(Nc1ncnc(N)c1C#N)C1=Nc2cccc(Cl)c2S(=O)(=O)N1c1ccccc1

Standard InChI:  InChI=1S/C21H18ClN7O2S/c1-2-16(27-20-14(11-23)19(24)25-12-26-20)21-28-17-10-6-9-15(22)18(17)32(30,31)29(21)13-7-4-3-5-8-13/h3-10,12,16H,2H2,1H3,(H3,24,25,26,27)

Standard InChI Key:  VWIMLHAFYQSOAL-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4465593

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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: 467.94

Molecular Weight (Monoisotopic): 467.0931

AlogP: 3.71

#Rotatable Bonds: 5

Polar Surface Area: 137.36

Molecular Species: NEUTRAL

HBA: 8

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 3.64

CX LogP: 3.55

CX LogD: 3.55

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.58

Np Likeness Score: -1.20

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