7-(2-Chlorophenyl)-5-(4-methoxyphenyl)-4,7-dihydro-3H-[1,2]oxathiino[6,5-c]pyrazole 2,2-dioxide

ID: ALA4513389

PubChem CID: 154722375

Max Phase: Preclinical

Molecular Formula: C18H15ClN2O4S

Molecular Weight: 390.85

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccc(-c2nn(-c3ccccc3Cl)c3c2CCS(=O)(=O)O3)cc1

Standard InChI:  InChI=1S/C18H15ClN2O4S/c1-24-13-8-6-12(7-9-13)17-14-10-11-26(22,23)25-18(14)21(20-17)16-5-3-2-4-15(16)19/h2-9H,10-11H2,1H3

Standard InChI Key:  KDBPSMFJVTWLGA-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   30.9129  -15.5720    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.3298  -16.2819    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   31.7382  -15.5695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.6240  -16.6988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.0428  -17.5201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.0428  -16.6988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.3334  -17.9246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.6241  -17.5201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.0173  -18.0699    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.3542  -18.8159    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   31.1625  -18.7244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.2163  -17.8998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.9625  -17.1177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.1594  -16.9499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.6093  -17.5632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8678  -18.3470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.6703  -18.5112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.9274  -19.2869    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   31.7089  -19.3269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.4574  -20.1056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.0055  -20.7106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.8052  -20.5382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.0538  -19.7553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.5040  -19.1536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.3549  -21.1429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.1061  -21.9213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  2  2  0
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  9 10  1  0
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 15 16  1  0
 16 17  2  0
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  9 12  1  0
 17 18  1  0
 19 20  2  0
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 24 19  1  0
 11 19  1  0
 22 25  1  0
 25 26  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4513389

   ---

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: 390.85

Molecular Weight (Monoisotopic): 390.0441

AlogP: 3.47

#Rotatable Bonds: 3

Polar Surface Area: 70.42

Molecular Species: NEUTRAL

HBA: 6

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 0.78

CX LogP: 3.92

CX LogD: 3.92

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.64

Np Likeness Score: -1.09

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