[3-(5-(1H-1,2,4-Triazol-3-yl)(1H-Indazol-3-yl))Phenyl-N-(2-Piperidylethyl)Carboxamide

ID: ALA3984337

PubChem CID: 20789097

Max Phase: Preclinical

Molecular Formula: C23H25N7O

Molecular Weight: 415.50

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(NCCN1CCCCC1)c1cccc(-c2n[nH]c3ccc(-c4nc[nH]n4)cc23)c1

Standard InChI:  InChI=1S/C23H25N7O/c31-23(24-9-12-30-10-2-1-3-11-30)18-6-4-5-16(13-18)21-19-14-17(22-25-15-26-29-22)7-8-20(19)27-28-21/h4-8,13-15H,1-3,9-12H2,(H,24,31)(H,27,28)(H,25,26,29)

Standard InChI Key:  ZZFQRNTYSZXOBJ-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 31 35  0  0  0  0  0  0  0  0999 V2000
   13.5916   -8.5280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5900   -9.3561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3010   -9.7623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2983   -8.1218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0083   -8.5267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0114   -9.3490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7981   -9.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2768   -8.9288    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7905   -8.2663    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.0557  -10.3790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8844   -9.7670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5086  -10.9877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7656  -11.7661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5699  -11.9332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1166  -11.3156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8566  -10.5396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1398   -9.4412    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5958  -10.0500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0067  -10.7557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8047  -10.5828    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.9174  -11.4786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1767  -12.2535    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.4589  -10.8665    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.1996  -10.0916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7411   -9.4795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4818   -8.7046    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.0252   -8.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7689   -7.3211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9686   -7.1540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4250   -7.7655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6817   -8.5440    0.0000 C   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
  7 10  1  0
  2 11  1  0
 10 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 10  1  0
 11 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 11  1  0
 15 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 31  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3984337

   N-(2-piperidin-1-ylethyl)-3-[5-(1H-1,2,4-triazol-5-yl)-1H-indazol-3-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: 415.50

Molecular Weight (Monoisotopic): 415.2121

AlogP: 3.23

#Rotatable Bonds: 6

Polar Surface Area: 102.59

Molecular Species: NEUTRAL

HBA: 5

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.52

CX Basic pKa: 8.16

CX LogP: 3.22

CX LogD: 2.37

Aromatic Rings: 4

Heavy Atoms: 31

QED Weighted: 0.45

Np Likeness Score: -1.80

References

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

Source

Source(1):

• Patent Bioactivity Data