N-[3-(5-(1H-1,2,4-Triazol-3-yl)(1H-Indazol-3-yl))Phenyl]-2-Hydroxy-2-Phenylacetamide

ID: ALA3983819

PubChem CID: 22479699

Max Phase: Preclinical

Molecular Formula: C23H18N6O2

Molecular Weight: 410.44

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(Nc1cccc(-c2n[nH]c3ccc(-c4nc[nH]n4)cc23)c1)C(O)c1ccccc1

Standard InChI:  InChI=1S/C23H18N6O2/c30-21(14-5-2-1-3-6-14)23(31)26-17-8-4-7-15(11-17)20-18-12-16(22-24-13-25-29-22)9-10-19(18)27-28-20/h1-13,21,30H,(H,26,31)(H,27,28)(H,24,25,29)

Standard InChI Key:  LATBTIVUYJOACZ-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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   16.0829  -13.3182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7939  -13.7244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7912  -12.0839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5011  -12.4889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5042  -13.3111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2909  -13.5621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7697  -12.8910    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.2834  -12.2285    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.5485  -14.3412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0014  -14.9498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   19.3495  -14.5017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3773  -13.7291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4102  -15.4407    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.9517  -14.8287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6924  -14.0537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6327  -13.4033    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.0886  -14.0122    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.4995  -14.7178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2975  -14.5449    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.7525  -14.9916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0118  -15.7666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.2940  -14.3796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0952  -14.5441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6365  -13.9328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3773  -13.1569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5719  -12.9957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0341  -13.6082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
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  5  4  2  0
  4  1  1  0
  5  6  1  0
  6  7  1  0
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  8  9  1  0
  9  5  1  0
  7 10  1  0
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 11 12  1  0
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  2 16  1  0
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 17 18  1  0
 18 19  2  0
 16 20  2  0
 20 21  1  0
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 30 31  2  0
 31 26  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3983819

   2-hydroxy-2-phenyl-N-[3-[5-(1H-1,2,4-triazol-5-yl)-1H-indazol-3-yl]phenyl]acetamide

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: 410.44

Molecular Weight (Monoisotopic): 410.1491

AlogP: 3.69

#Rotatable Bonds: 5

Polar Surface Area: 119.58

Molecular Species: NEUTRAL

HBA: 5

HBD: 4

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.50

CX Basic pKa: 1.90

CX LogP: 3.84

CX LogD: 3.84

Aromatic Rings: 5

Heavy Atoms: 31

QED Weighted: 0.35

Np Likeness Score: -1.34

References

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

Source

Source(1):

• Patent Bioactivity Data