3-Methyl-4-naphthalen-2-yl-1-phenyl-4,5-dihydro-1H-7-oxa-6-thia-1,2-diaza-indene 6,6-dioxide

ID: ALA4538554

PubChem CID: 155549169

Max Phase: Preclinical

Molecular Formula: C22H18N2O3S

Molecular Weight: 390.46

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1nn(-c2ccccc2)c2c1C(c1ccc3ccccc3c1)CS(=O)(=O)O2

Standard InChI:  InChI=1S/C22H18N2O3S/c1-15-21-20(18-12-11-16-7-5-6-8-17(16)13-18)14-28(25,26)27-22(21)24(23-15)19-9-3-2-4-10-19/h2-13,20H,14H2,1H3

Standard InChI Key:  SJQPLSUPDAQGKK-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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    5.3984   -7.5239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8111   -8.2338    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.2196   -7.5215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1095   -8.6465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5201   -9.4637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5201   -8.6465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8148   -9.8682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1096   -9.4637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5069  -10.0094    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8397  -10.7513    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6480  -10.6639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7100   -9.8435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4562   -9.0655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6572   -8.8977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1112   -9.5069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3698  -10.2865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1682  -10.4507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1965  -11.2696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2254   -9.8723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2228  -10.6906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9291  -11.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9301   -9.4652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6370   -9.8711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6357  -10.6918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3448  -11.1015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0555  -10.6915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0528   -9.8676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3432   -9.4617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  2  2  0
  4  8  1  0
  4  2  1  0
  7  5  1  0
  5  6  1  0
  6  2  1  0
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 17 12  1  0
  9 12  1  0
 11 18  1  0
 19 20  2  0
 20 21  1  0
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 23 22  2  0
 22 19  1  0
  5 19  1  0
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 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 23  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4538554

   ---

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: 390.46

Molecular Weight (Monoisotopic): 390.1038

AlogP: 4.19

#Rotatable Bonds: 2

Polar Surface Area: 61.19

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 1.62

CX LogP: 4.06

CX LogD: 4.06

Aromatic Rings: 4

Heavy Atoms: 28

QED Weighted: 0.48

Np Likeness Score: -0.83

References

1. Xu Y, Zhang Z, Jiang X, Chen X, Wang Z, Alsulami H, Qin HL, Tang W..  (2019)  Discovery of δ-sultone-fused pyrazoles for treating Alzheimer's disease: Design, synthesis, biological evaluation and SAR studies.,  181  [PMID:31415981] [10.1016/j.ejmech.2019.111598]

Source

Source(1):

• Scientific Literature