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

ID: ALA3986679

PubChem CID: 22479969

Max Phase: Preclinical

Molecular Formula: C17H17FN4O

Molecular Weight: 312.35

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C17H17FN4O/c18-13-5-2-11(3-6-13)16-14-10-12(4-7-15(14)21-22-16)17(23)20-9-1-8-19/h2-7,10H,1,8-9,19H2,(H,20,23)(H,21,22)

Standard InChI Key:  MIXVCLBTONMNTK-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 23 25  0  0  0  0  0  0  0  0999 V2000
   16.8748   -8.2874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8737   -9.1070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5817   -9.5159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5799   -7.8786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2886   -8.2838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2933   -9.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0734   -9.3509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5507   -8.6858    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.0656   -8.0264    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.3291  -10.1220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7841  -10.7324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0406  -11.5075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8417  -11.6734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3858  -11.0580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1264  -10.2853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0997  -12.4488    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.1656   -9.5150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4583   -9.1059    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.1650  -10.3322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7502   -9.5139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0428   -9.1047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3348   -9.5128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6274   -9.1036    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
 22 23  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3986679

   N-(3-aminopropyl)-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: 312.35

Molecular Weight (Monoisotopic): 312.1386

AlogP: 2.45

#Rotatable Bonds: 5

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: 9.77

CX LogP: 1.81

CX LogD: -0.48

Aromatic Rings: 3

Heavy Atoms: 23

QED Weighted: 0.63

Np Likeness Score: -1.39

References

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

Source

Source(1):

• Patent Bioactivity Data