(3-Aminophenyl)-N-(3-Phenyl(1H-Indazol-5-yl))Carboxamide

ID: ALA3985849

PubChem CID: 20789074

Max Phase: Preclinical

Molecular Formula: C20H16N4O

Molecular Weight: 328.38

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Nc1cccc(C(=O)Nc2ccc3[nH]nc(-c4ccccc4)c3c2)c1

Standard InChI:  InChI=1S/C20H16N4O/c21-15-8-4-7-14(11-15)20(25)22-16-9-10-18-17(12-16)19(24-23-18)13-5-2-1-3-6-13/h1-12H,21H2,(H,22,25)(H,23,24)

Standard InChI Key:  NTKGDKVTLSPJEH-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 25 28  0  0  0  0  0  0  0  0999 V2000
   36.9703   -3.7599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.9692   -4.5794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.6772   -4.9884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.6754   -3.3510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.3840   -3.7563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.3888   -4.5749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.1689   -4.8233    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   39.6462   -4.1582    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   39.1611   -3.4988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.2625   -3.3514    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   36.2623   -2.5342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.5545   -2.1258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.9699   -2.1255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   39.4095   -2.7238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.2092   -2.5503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.4573   -1.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.9066   -1.1675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.1047   -1.3455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.8604   -2.1231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.5596   -1.3079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.8526   -0.8995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.1440   -1.3083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.1468   -2.1298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.8544   -2.5344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.4407   -2.5410    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  1  0
  8  9  2  0
  9  5  1  0
  1 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
  9 14  1  0
 12 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 12  1  0
 23 25  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3985849

   3-amino-N-(3-phenyl-1H-indazol-5-yl)benzamide

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: 328.38

Molecular Weight (Monoisotopic): 328.1324

AlogP: 4.06

#Rotatable Bonds: 3

Polar Surface Area: 83.80

Molecular Species: NEUTRAL

HBA: 3

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.95

CX Basic pKa: 3.13

CX LogP: 3.59

CX LogD: 3.59

Aromatic Rings: 4

Heavy Atoms: 25

QED Weighted: 0.50

Np Likeness Score: -1.57

References

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

Source

Source(1):

• Patent Bioactivity Data