4-[4-Cyano-5-(4-fluorobenzylidene)amino-1H-pyrazol-1-yl]benzene-sulfonamide

ID: ALA4569790

PubChem CID: 155551847

Max Phase: Preclinical

Molecular Formula: C17H12FN5O2S

Molecular Weight: 369.38

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  N#Cc1cnn(-c2ccc(S(N)(=O)=O)cc2)c1/N=C/c1ccc(F)cc1

Standard InChI:  InChI=1S/C17H12FN5O2S/c18-14-3-1-12(2-4-14)10-21-17-13(9-19)11-22-23(17)15-5-7-16(8-6-15)26(20,24)25/h1-8,10-11H,(H2,20,24,25)/b21-10+

Standard InChI Key:  KRRJBYIMYRNALK-UFFVCSGVSA-N

Molfile:  

 
     RDKit          2D

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   34.3509  -14.2761    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.5337  -14.2761    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   33.9423  -14.9838    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.8307  -12.2331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.8295  -13.0526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.5376  -13.4616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.2472  -13.0521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.2444  -12.2295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.5358  -11.8242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.5334  -11.0070    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   34.1872  -10.5238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.9323   -9.7473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.1151   -9.7498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.8650  -10.5277    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   34.4107   -9.0848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.8891   -8.4222    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   34.8916  -10.9289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   35.5986  -10.5191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.3070  -10.9265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.8296  -14.6872    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   36.3058  -11.7430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.0134  -12.1504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.7214  -11.7405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.7174  -10.9191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.0093  -10.5155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.4303  -12.1470    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  2  2  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 10  1  0
 12 15  1  0
 15 16  3  0
 11 17  1  0
 17 18  2  0
 18 19  1  0
  6  2  1  0
  2 20  1  0
 19 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 19  1  0
 23 26  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4569790

   ---

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: 369.38

Molecular Weight (Monoisotopic): 369.0696

AlogP: 2.28

#Rotatable Bonds: 4

Polar Surface Area: 114.13

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.55

CX Basic pKa: 0.26

CX LogP: 2.63

CX LogD: 2.63

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.71

Np Likeness Score: -2.16

References

1. Hassan GS, Abdel Rahman DE, Abdelmajeed EA, Refaey RH, Alaraby Salem M, Nissan YM..  (2019)  New pyrazole derivatives: Synthesis, anti-inflammatory activity, cycloxygenase inhibition assay and evaluation of mPGES.,  171  [PMID:30928706] [10.1016/j.ejmech.2019.03.052]

Source

Source(1):

• Scientific Literature