N-cyclohexyl-3-(6-fluoro-1H-indazol-3-yl)benzenesulfonamide

ID: ALA4874062

PubChem CID: 164628813

Max Phase: Preclinical

Molecular Formula: C19H20FN3O2S

Molecular Weight: 373.45

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=S(=O)(NC1CCCCC1)c1cccc(-c2n[nH]c3cc(F)ccc23)c1

Standard InChI:  InChI=1S/C19H20FN3O2S/c20-14-9-10-17-18(12-14)21-22-19(17)13-5-4-8-16(11-13)26(24,25)23-15-6-2-1-3-7-15/h4-5,8-12,15,23H,1-3,6-7H2,(H,21,22)

Standard InChI Key:  ZLQJGWLCGQCGOM-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   32.2130   -6.0918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.6352   -5.5140    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   31.4237   -6.3033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.0159   -1.6839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.0148   -2.5034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.7228   -2.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.7210   -1.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.4296   -1.6803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.4344   -2.4989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.2145   -2.7473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.6918   -2.0822    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   32.2067   -1.4228    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   32.4702   -3.5185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.9252   -4.1289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.1817   -4.9040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.9828   -5.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.5269   -4.4545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.2675   -3.6817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.3081   -1.2754    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   30.8379   -5.3485    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.2940   -5.9584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.4964   -5.7908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.9535   -6.3967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.2058   -7.1743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.0065   -7.3425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.5548   -6.7330    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  9  2  0
  8  7  2  0
  7  4  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
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 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
 10 13  1  0
  4 19  1  0
 15  2  1  0
  2 20  1  0
 20 21  1  0
 21 22  1  0
 21 26  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4874062

   ---

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: 373.45

Molecular Weight (Monoisotopic): 373.1260

AlogP: 3.98

#Rotatable Bonds: 4

Polar Surface Area: 74.85

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.98

CX Basic pKa: 1.69

CX LogP: 4.10

CX LogD: 4.10

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.73

Np Likeness Score: -1.88

References

1. Kwong AJ, Pham TND, Oelschlager HE, Munshi HG, Scheidt KA..  (2021)  Rational Design, Optimization, and Biological Evaluation of Novel MEK4 Inhibitors against Pancreatic Adenocarcinoma.,  12  (10.0): [PMID:34676038] [10.1021/acsmedchemlett.1c00376]

2. Pandey, Anjali A and 10 more authors.  2002-08-15  Identification of orally active, potent, and selective 4-piperazinylquinazolines as antagonists of the platelet-derived growth factor receptor tyrosine kinase family.  [PMID:12166950]

3. Zarrinkar, Patrick P PP and 15 more authors.  2009-10-01  AC220 is a uniquely potent and selective inhibitor of FLT3 for the treatment of acute myeloid leukemia (AML).  [PMID:19654408]

Source

Source(1):

• Scientific Literature