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

ID: ALA4540064

PubChem CID: 155549775

Max Phase: Preclinical

Molecular Formula: C18H14ClFN2O3S

Molecular Weight: 392.84

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1nn(-c2cccc(Cl)c2)c2c1C(c1cccc(F)c1)CS(=O)(=O)O2

Standard InChI:  InChI=1S/C18H14ClFN2O3S/c1-11-17-16(12-4-2-6-14(20)8-12)10-26(23,24)25-18(17)22(21-11)15-7-3-5-13(19)9-15/h2-9,16H,10H2,1H3

Standard InChI Key:  SVMIPEBWEVGFPS-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 26 29  0  0  0  0  0  0  0  0999 V2000
    5.6626   -8.0935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0794   -8.8034    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.4878   -8.0910    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3737   -9.2202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7925  -10.0415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7925   -9.2202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0831  -10.4460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3737  -10.0415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7669  -10.5914    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1038  -11.3373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9121  -11.2458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9659  -10.4213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7121   -9.6392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9090   -9.4714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3589  -10.0847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6174  -10.8685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4199  -11.0326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4648  -11.8557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4978  -10.4501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4942  -11.2684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2000  -11.6788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9098  -11.2721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9094  -10.4507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2030  -10.0439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0743  -11.4791    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.1974  -12.4960    0.0000 F   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
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11  7  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
  9 12  1  0
 11 18  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 19  1  0
  5 19  1  0
 16 25  1  0
 21 26  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4540064

   ---

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: 392.84

Molecular Weight (Monoisotopic): 392.0398

AlogP: 3.83

#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: 3.82

CX LogD: 3.82

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.62

Np Likeness Score: -1.66

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