3-{3-[(1E)-2-(4-Methylphenyl)Vinyl]-1H-Indazol-5-yl}-1H-1,2,4-Triazole

ID: ALA3985482

PubChem CID: 22480325

Max Phase: Preclinical

Molecular Formula: C18H15N5

Molecular Weight: 301.35

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1ccc(/C=C/c2n[nH]c3ccc(-c4nnc[nH]4)cc23)cc1

Standard InChI:  InChI=1S/C18H15N5/c1-12-2-4-13(5-3-12)6-8-16-15-10-14(18-19-11-20-23-18)7-9-17(15)22-21-16/h2-11H,1H3,(H,21,22)(H,19,20,23)/b8-6+

Standard InChI Key:  ZJSHQKYVPYSBJO-SOFGYWHQSA-N

Molfile:  

     RDKit          2D

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   35.5056   -7.4369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.2166   -7.8431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.2139   -6.2026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.9238   -6.6076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.9270   -7.4298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.7137   -7.6808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.1924   -7.0097    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   37.7061   -6.3471    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   37.9713   -8.4599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.8000   -7.8478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.0530   -7.5165    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   33.5070   -8.1245    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   33.9166   -8.8317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.7157   -8.6606    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   37.4242   -9.0685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.6774   -9.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.1298  -10.4508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.3824  -11.2271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.1827  -11.3970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.7298  -10.7843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.4743  -10.0103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.4369  -12.1736    0.0000 C   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
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  5  6  1  0
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  7  8  2  0
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  7 10  1  0
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 12 13  1  0
 13 14  2  0
 14 15  1  0
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  2 11  1  0
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 20 21  1  0
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 22 17  1  0
 20 23  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3985482

   3-{3-[(1E)-2-(4-Methylphenyl)vinyl]-1H-indazol-5-YL}-1H-1,2,4-triazole

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: 301.35

Molecular Weight (Monoisotopic): 301.1327

AlogP: 3.83

#Rotatable Bonds: 3

Polar Surface Area: 70.25

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.93

CX Basic pKa: 2.57

CX LogP: 3.33

CX LogD: 3.33

Aromatic Rings: 4

Heavy Atoms: 23

QED Weighted: 0.60

Np Likeness Score: -0.90

References

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

Source

Source(1):

• Patent Bioactivity Data