4-[3-(4-hydroxyphenyl)-5-(4-methylphenyl)-4,5-dihydro-1H-pyrazol-1-yl]benzene-1-sulfonamide

ID: ALA5278162

Max Phase: Preclinical

Molecular Formula: C22H21N3O3S

Molecular Weight: 407.50

Names and Identifiers

Canonical SMILES:  Cc1ccc(C2CC(c3ccc(O)cc3)=NN2c2ccc(S(N)(=O)=O)cc2)cc1

Standard InChI:  InChI=1S/C22H21N3O3S/c1-15-2-4-17(5-3-15)22-14-21(16-6-10-19(26)11-7-16)24-25(22)18-8-12-20(13-9-18)29(23,27)28/h2-13,22,26H,14H2,1H3,(H2,23,27,28)

Standard InChI Key:  JFKHNQGQBSBMGJ-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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    0.3033   -1.0055    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3502   -1.4762    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0177   -0.9843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0282   -1.9945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8228   -2.2066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4064   -1.6231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1084   -2.2279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6919   -1.6443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4810   -0.8512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6860   -0.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4887   -1.8579    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7022   -2.6547    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4887   -1.0330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2032   -1.4454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4656    0.5128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2905    0.5131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7011    1.2257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2885    1.9403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4677    1.9419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0514    1.2304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2032   -1.8367    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7010    2.6547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 24 23  1  0
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 26 25  1  0
 22 27  1  0
 27 26  2  0
  9 28  1  0
 25 29  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA5278162

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 407.50

Molecular Weight (Monoisotopic): 407.1304

AlogP: 3.70

#Rotatable Bonds: 4

Polar Surface Area: 95.99

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.06

CX Basic pKa: 4.14

CX LogP: 4.23

CX LogD: 4.22

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.69

Np Likeness Score: -1.25

References

1. Nehra B, Rulhania S, Jaswal S, Kumar B, Singh G, Monga V..  (2020)  Recent advancements in the development of bioactive pyrazoline derivatives.,  205  [PMID:32795767] [10.1016/j.ejmech.2020.112666]

Source

Source(1):

• Scientific Literature