3-Benzyloxyphenyl 4-ethyl-3,4-dihydro-2H-1,2,4-benzothiadiazine-7-carboxylate 1,1-dioxide

ID: ALA3221018

PubChem CID: 90667515

Max Phase: Preclinical

Molecular Formula: C23H22N2O5S

Molecular Weight: 438.51

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCN1CNS(=O)(=O)c2cc(C(=O)Oc3cccc(OCc4ccccc4)c3)ccc21

Standard InChI:  InChI=1S/C23H22N2O5S/c1-2-25-16-24-31(27,28)22-13-18(11-12-21(22)25)23(26)30-20-10-6-9-19(14-20)29-15-17-7-4-3-5-8-17/h3-14,24H,2,15-16H2,1H3

Standard InChI Key:  ABHZXZVBLCKFGU-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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M  END

Alternative Forms

1. Parent:

   

   ALA3221018

   (3-Phenylmethoxyphenyl) 4-ethyl-1,1-dioxo-2,3-dihydro-1lambda6,2,4-benzothiadiazine-7-carboxylate

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 438.51

Molecular Weight (Monoisotopic): 438.1249

AlogP: 3.56

#Rotatable Bonds: 6

Polar Surface Area: 84.94

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.97

CX Basic pKa: ┄

CX LogP: 4.43

CX LogD: 4.43

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.47

Np Likeness Score: -0.77

References

1. Dintilhac G, Arslan D, Dilly S, Danober L, Botez I, Lestage P, Pirotte B, de Tullio P.  (2011)  New substituted aryl esters and aryl amides of 3,4-dihydro-2H-1,2,4-benzothiadiazine 1,1-dioxides as positive allosteric modulators of AMPA receptors,  2  (6): [10.1039/C1MD00069A]

Source

Source(1):

• Scientific Literature