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

ID: ALA3985543

PubChem CID: 58847576

Max Phase: Preclinical

Molecular Formula: C24H20N6O

Molecular Weight: 408.47

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(CCc1ccccc1)Nc1cccc(-c2n[nH]c3ccc(-c4nc[nH]n4)cc23)c1

Standard InChI:  InChI=1S/C24H20N6O/c31-22(12-9-16-5-2-1-3-6-16)27-19-8-4-7-17(13-19)23-20-14-18(24-25-15-26-30-24)10-11-21(20)28-29-23/h1-8,10-11,13-15H,9,12H2,(H,27,31)(H,28,29)(H,25,26,30)

Standard InChI Key:  IIFMFEINOPYOOW-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 31 35  0  0  0  0  0  0  0  0999 V2000
    3.9298   -7.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9282   -8.0354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6392   -8.4416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6365   -6.8010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3464   -7.2060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3495   -8.0283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1363   -8.2793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6150   -7.6081    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1287   -6.9456    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3939   -9.0583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1948   -9.2189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2226   -8.4463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2555  -10.1579    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7970   -9.5458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5377   -8.7709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9339   -8.7293    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3449   -9.4349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1428   -9.2621    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5978   -9.7087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1324   -9.0980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9275   -9.2573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1849  -10.0232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9792  -10.1827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5157   -9.5734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2523   -8.8020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4586   -8.6461    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
  4  1  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
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  9  5  1  0
  7 10  1  0
 10 11  2  0
 11 12  1  0
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 14 15  2  0
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  2 16  1  0
 14 17  1  0
 17 18  1  0
 18 19  2  0
 16 20  2  0
 20 21  1  0
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 22 23  2  0
 23 16  1  0
 18 24  1  0
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 25 26  1  0
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 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 26  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3985543

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

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: 408.47

Molecular Weight (Monoisotopic): 408.1699

AlogP: 4.59

#Rotatable Bonds: 6

Polar Surface Area: 99.35

Molecular Species: NEUTRAL

HBA: 4

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.51

CX Basic pKa: 1.90

CX LogP: 4.97

CX LogD: 4.97

Aromatic Rings: 5

Heavy Atoms: 31

QED Weighted: 0.38

Np Likeness Score: -1.54

References

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

Source

Source(1):

• Patent Bioactivity Data