N-[4-cyano-1-(4-sulfamoylphenyl)-1H-pyrazol-5-yl]-2-morpholinoacetamide

ID: ALA4532877

PubChem CID: 155547475

Max Phase: Preclinical

Molecular Formula: C16H18N6O4S

Molecular Weight: 390.43

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  N#Cc1cnn(-c2ccc(S(N)(=O)=O)cc2)c1NC(=O)CN1CCOCC1

Standard InChI:  InChI=1S/C16H18N6O4S/c17-9-12-10-19-22(13-1-3-14(4-2-13)27(18,24)25)16(12)20-15(23)11-21-5-7-26-8-6-21/h1-4,10H,5-8,11H2,(H,20,23)(H2,18,24,25)

Standard InChI Key:  ARHJMINBTFKHQC-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   25.6590   -6.2197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.9532   -5.8111    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   24.9522   -6.6266    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.9574   -4.3955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3641   -5.1055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1805   -5.1059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5899   -4.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1770   -3.6876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3619   -3.6907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1370   -5.8109    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.5789   -2.9755    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.4002   -2.9755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.6541   -2.1944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9896   -1.7116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.3252   -2.1943    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.4313   -1.9420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.2086   -1.6895    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.8010   -3.6774    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.6182   -3.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0234   -4.3909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0301   -2.9755    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.8406   -4.3948    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.2421   -5.1034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.0557   -5.1092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.4714   -4.4053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.0674   -3.6938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.2477   -3.6863    0.0000 C   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
  5  2  1  0
  2 10  1  0
  8 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 11  1  0
 13 16  1  0
 16 17  3  0
 12 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 20 22  1  0
 22 23  1  0
 22 27  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4532877

   ---

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: 390.43

Molecular Weight (Monoisotopic): 390.1110

AlogP: -0.34

#Rotatable Bonds: 5

Polar Surface Area: 143.34

Molecular Species: NEUTRAL

HBA: 8

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 10

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.54

CX Basic pKa: 4.41

CX LogP: -0.48

CX LogD: -0.48

Aromatic Rings: 2

Heavy Atoms: 27

QED Weighted: 0.71

Np Likeness Score: -2.69

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