N-(4-(6-fluoro-1H-indazol-3-yl)phenyl)cyclohexanesulfonamide

ID: ALA4871660

PubChem CID: 155424833

Max Phase: Preclinical

Molecular Formula: C19H20FN3O2S

Molecular Weight: 373.45

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=S(=O)(Nc1ccc(-c2n[nH]c3cc(F)ccc23)cc1)C1CCCCC1

Standard InChI:  InChI=1S/C19H20FN3O2S/c20-14-8-11-17-18(12-14)21-22-19(17)13-6-9-15(10-7-13)23-26(24,25)16-4-2-1-3-5-16/h6-12,16,23H,1-5H2,(H,21,22)

Standard InChI Key:  WDFYNEYLQSJPFO-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   10.9165  -31.4082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7089  -31.1977    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.1304  -30.6167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0290  -26.4266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0278  -27.2461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7359  -27.6551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7341  -26.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4427  -26.4230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4475  -27.2416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2275  -27.4901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7049  -26.8249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2198  -26.1656    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4833  -28.2612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9383  -28.8716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1947  -29.6467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9958  -29.8126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5399  -29.1972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2806  -28.4245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3212  -26.0182    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.2539  -30.5879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9695  -31.9745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4251  -32.5868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6827  -33.3608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4851  -33.5278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0297  -32.9144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7718  -32.1340    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
 12  8  1  0
 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
 16 20  1  0
 20  2  1  0
  2 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:

   

   ALA4871660

   ---

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: 4.44

#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: 9.39

CX Basic pKa: 1.85

CX LogP: 3.95

CX LogD: 3.94

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.71

Np Likeness Score: -1.60

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