3-[3-(4-Fluorophenyl)-1H-Indazol-5-yl]-1H-1,2,4-Triazole

ID: ALA3984777

PubChem CID: 10149380

Max Phase: Preclinical

Molecular Formula: C15H10FN5

Molecular Weight: 279.28

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Fc1ccc(-c2n[nH]c3ccc(-c4nnc[nH]4)cc23)cc1

Standard InChI:  InChI=1S/C15H10FN5/c16-11-4-1-9(2-5-11)14-12-7-10(15-17-8-18-21-15)3-6-13(12)19-20-14/h1-8H,(H,19,20)(H,17,18,21)

Standard InChI Key:  ABLPXBMVAAHVFU-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 21 24  0  0  0  0  0  0  0  0999 V2000
   21.5510  -13.2401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5498  -14.0596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2579  -14.4686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2561  -12.8313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9647  -13.2365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9695  -14.0551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7495  -14.3036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2269  -13.6384    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.7418  -12.9791    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.0053  -15.0747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4603  -15.6851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7167  -16.4602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5178  -16.6261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0619  -16.0107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8026  -15.2380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7759  -17.4014    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   20.8418  -14.4677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0982  -14.1380    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.5509  -14.7449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9590  -15.4530    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.7584  -15.2836    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
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9  5  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
  7 10  1  0
 13 16  1  0
  2 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 17  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA3984777

   3-(4-fluorophenyl)-5-(1H-1,2,4-triazol-5-yl)-1H-indazole

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: 279.28

Molecular Weight (Monoisotopic): 279.0920

AlogP: 3.15

#Rotatable Bonds: 2

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: 2.55

CX LogP: 2.42

CX LogD: 2.42

Aromatic Rings: 4

Heavy Atoms: 21

QED Weighted: 0.59

Np Likeness Score: -1.51

References

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

Source

Source(1):

• Patent Bioactivity Data