3-(4-Fluorophenyl)-1H-Indazole-5-Carboxylic Acid

ID: ALA3986545

Cas Number: 395100-10-4

PubChem CID: 22260722

Max Phase: Preclinical

Molecular Formula: C14H9FN2O2

Molecular Weight: 256.24

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(O)c1ccc2[nH]nc(-c3ccc(F)cc3)c2c1

Standard InChI:  InChI=1S/C14H9FN2O2/c15-10-4-1-8(2-5-10)13-11-7-9(14(18)19)3-6-12(11)16-17-13/h1-7H,(H,16,17)(H,18,19)

Standard InChI Key:  SWKOAXRGAIFGCP-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 19 21  0  0  0  0  0  0  0  0999 V2000
   28.2907   -7.6395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.2896   -8.4590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.9976   -8.8680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.9958   -7.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.7045   -7.6359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.7093   -8.4545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.4893   -8.7029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.9667   -8.0378    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.4815   -7.3784    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.7450   -9.4741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.2000  -10.0845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.4565  -10.8596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.2576  -11.0254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.8017  -10.4101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.5423   -9.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.5156  -11.8008    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   27.5816   -8.8670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8742   -8.4579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.5809   -9.6842    0.0000 O   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  2  0
 17 19  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3986545

   3-(4-Fluorophenyl)-1H-Indazole-5-Carboxylic Acid

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: 256.24

Molecular Weight (Monoisotopic): 256.0648

AlogP: 3.07

#Rotatable Bonds: 2

Polar Surface Area: 65.98

Molecular Species: ACID

HBA: 2

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 3.63

CX Basic pKa: 1.43

CX LogP: 3.13

CX LogD: -0.20

Aromatic Rings: 3

Heavy Atoms: 19

QED Weighted: 0.74

Np Likeness Score: -1.20

References

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

Source

Source(1):

• Patent Bioactivity Data