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

ID: ALA4863324

PubChem CID: 155424834

Max Phase: Preclinical

Molecular Formula: C13H10FN3O2S

Molecular Weight: 291.31

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C13H10FN3O2S/c14-9-4-5-11-12(7-9)16-17-13(11)8-2-1-3-10(6-8)20(15,18)19/h1-7H,(H,16,17)(H2,15,18,19)

Standard InChI Key:  UJPMOCRMPATKAA-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 20 22  0  0  0  0  0  0  0  0999 V2000
   28.3953  -23.1290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.8175  -22.5512    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   27.6060  -23.3405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.1982  -18.7211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1971  -19.5406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9051  -19.9496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9033  -18.3122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.6120  -18.7175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.6168  -19.5361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.3968  -19.7845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.8741  -19.1194    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.3890  -18.4600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.6525  -20.5557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.1075  -21.1661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.3640  -21.9412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.1651  -22.1070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.7092  -21.4917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.4498  -20.7189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4904  -18.3126    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   27.0202  -22.3857    0.0000 N   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
 15  2  1  0
  2 20  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4863324

   ---

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: 291.31

Molecular Weight (Monoisotopic): 291.0478

AlogP: 2.02

#Rotatable Bonds: 2

Polar Surface Area: 88.84

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.04

CX Basic pKa: 1.69

CX LogP: 2.08

CX LogD: 2.08

Aromatic Rings: 3

Heavy Atoms: 20

QED Weighted: 0.76

Np Likeness Score: -2.05

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