N-(3-Aminophenyl)[3-(4-Fluorophenyl)(1H-Indazol-5-yl)]Carboxamide

ID: ALA3984032

PubChem CID: 22480211

Max Phase: Preclinical

Molecular Formula: C20H15FN4O

Molecular Weight: 346.37

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Nc1cccc(NC(=O)c2ccc3[nH]nc(-c4ccc(F)cc4)c3c2)c1

Standard InChI:  InChI=1S/C20H15FN4O/c21-14-7-4-12(5-8-14)19-17-10-13(6-9-18(17)24-25-19)20(26)23-16-3-1-2-15(22)11-16/h1-11H,22H2,(H,23,26)(H,24,25)

Standard InChI Key:  XEQQPVSABZNGOH-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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   36.1767   -1.9710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.8848   -2.3800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.8830   -0.7426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.5916   -1.1479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.5964   -1.9665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.3764   -2.2149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.8538   -1.5498    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   38.3687   -0.8904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   38.6322   -2.9861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.0872   -3.5965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.3436   -4.3716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.1447   -4.5374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.6888   -3.9221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.4295   -3.1493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.4028   -5.3128    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   35.4687   -2.3790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.7613   -1.9699    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   35.4680   -3.1962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   34.0533   -2.3779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.3466   -1.9666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.6391   -2.3739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.6380   -3.1920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.3504   -3.6010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.0550   -3.1913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.3526   -4.4182    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  6  2  0
  5  4  2  0
  4  1  1  0
  5  6  1  0
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  7  8  2  0
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  7 10  1  0
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  2 17  1  0
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 24 26  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3984032

   N-(3-aminophenyl)-3-(4-fluorophenyl)-1H-indazole-5-carboxamide

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 346.37

Molecular Weight (Monoisotopic): 346.1230

AlogP: 4.20

#Rotatable Bonds: 3

Polar Surface Area: 83.80

Molecular Species: NEUTRAL

HBA: 3

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.44

CX Basic pKa: 3.90

CX LogP: 3.74

CX LogD: 3.73

Aromatic Rings: 4

Heavy Atoms: 26

QED Weighted: 0.49

Np Likeness Score: -1.69

References

1.  (2002)  Indazole derivatives as JNK inhibitors and compositions and methods related thereto, 

Source

Source(1):

• Patent Bioactivity Data