3-(6-fluoro-1H-indazol-3-yl)-N-phenylbenzenesulfonamide

ID: ALA4872723

PubChem CID: 164619084

Max Phase: Preclinical

Molecular Formula: C19H14FN3O2S

Molecular Weight: 367.40

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=S(=O)(Nc1ccccc1)c1cccc(-c2n[nH]c3cc(F)ccc23)c1

Standard InChI:  InChI=1S/C19H14FN3O2S/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/h1-12,23H,(H,21,22)

Standard InChI Key:  ORHOFZHZKBMJDI-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 26 29  0  0  0  0  0  0  0  0999 V2000
   25.7415   -6.4013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.1637   -5.8235    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   24.9522   -6.6128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.5444   -1.9934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5433   -2.8130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2513   -3.2219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2495   -1.5846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9582   -1.9898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9629   -2.8084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7430   -3.0569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2203   -2.3917    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.7352   -1.7324    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.9987   -3.8280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4537   -4.4384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7102   -5.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5113   -5.3794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.0554   -4.7640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7960   -3.9913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8366   -1.5850    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   24.3664   -5.6581    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.8225   -6.2680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0247   -6.0994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4811   -6.7086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7372   -7.4855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5420   -7.6498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0821   -7.0394    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
 15  2  1  0
  2 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 21  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4872723

   ---

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: 367.40

Molecular Weight (Monoisotopic): 367.0791

AlogP: 4.17

#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: 7.77

CX Basic pKa: 1.69

CX LogP: 3.96

CX LogD: 3.83

Aromatic Rings: 4

Heavy Atoms: 26

QED Weighted: 0.57

Np Likeness Score: -1.97

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]

Source

Source(1):

• Scientific Literature