N-(3-Aminoethyl)[3-(4-Fluorophenyl)(1H-Indazol-5-yl)]Carboxamide

ID: ALA3983999

PubChem CID: 20789099

Max Phase: Preclinical

Molecular Formula: C16H15FN4O

Molecular Weight: 298.32

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C16H15FN4O/c17-12-4-1-10(2-5-12)15-13-9-11(16(22)19-8-7-18)3-6-14(13)20-21-15/h1-6,9H,7-8,18H2,(H,19,22)(H,20,21)

Standard InChI Key:  RVQRMCFFWQBUNF-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 22 24  0  0  0  0  0  0  0  0999 V2000
   16.1608   -2.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1597   -2.9491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8677   -3.3581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8659   -1.7208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5745   -2.1260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5793   -2.9446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3594   -3.1931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8367   -2.5279    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.3516   -1.8686    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.6151   -3.9642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0701   -4.5746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3266   -5.3497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1276   -5.5156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6718   -4.9002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4124   -4.1275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3857   -6.2909    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.4516   -3.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7442   -2.9480    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.4510   -4.1744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0362   -3.3561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3288   -2.9469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6208   -3.3550    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
 17 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3983999

   N-(2-aminoethyl)-3-(4-fluorophenyl)-1H-indazole-5-carboxamide

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: 298.32

Molecular Weight (Monoisotopic): 298.1230

AlogP: 2.06

#Rotatable Bonds: 4

Polar Surface Area: 83.80

Molecular Species: BASE

HBA: 3

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.58

CX Basic pKa: 9.16

CX LogP: 1.75

CX LogD: 0.00

Aromatic Rings: 3

Heavy Atoms: 22

QED Weighted: 0.69

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