3-(4-Methoxyphenyl)-1H-Indazole-5-Carboxamide

ID: ALA3986715

PubChem CID: 22479950

Max Phase: Preclinical

Molecular Formula: C15H13N3O2

Molecular Weight: 267.29

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(-c2n[nH]c3ccc(C(N)=O)cc23)cc1

Standard InChI:  InChI=1S/C15H13N3O2/c1-20-11-5-2-9(3-6-11)14-12-8-10(15(16)19)4-7-13(12)17-18-14/h2-8H,1H3,(H2,16,19)(H,17,18)

Standard InChI Key:  UDJDNKGGBIIFJV-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 20 22  0  0  0  0  0  0  0  0999 V2000
   14.6502   -7.4702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6491   -8.2898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3571   -8.6987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3554   -7.0614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0640   -7.4666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0688   -8.2853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8488   -8.5337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3262   -7.8686    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.8411   -7.2092    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.1045   -9.3048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5595   -9.9152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8160  -10.6903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6171  -10.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1612  -10.2408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9018   -9.4681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8751  -11.6316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9411   -8.6978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2337   -8.2887    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.9404   -9.5150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.6757  -11.7958    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
 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
 16 20  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3986715

   3-(4-Methoxyphenyl)-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: 267.29

Molecular Weight (Monoisotopic): 267.1008

AlogP: 2.34

#Rotatable Bonds: 3

Polar Surface Area: 81.00

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.65

CX Basic pKa: 1.58

CX LogP: 2.02

CX LogD: 2.02

Aromatic Rings: 3

Heavy Atoms: 20

QED Weighted: 0.76

Np Likeness Score: -1.10

References

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

Source

Source(1):

• Patent Bioactivity Data