3-[3-(Oxolan-3ylCarbonylamino)Phenyl]-1H-Indazole-5-Carboxamide

ID: ALA3984787

PubChem CID: 22479822

Max Phase: Preclinical

Molecular Formula: C19H18N4O3

Molecular Weight: 350.38

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  NC(=O)c1ccc2[nH]nc(-c3cccc(NC(=O)C4CCOC4)c3)c2c1

Standard InChI:  InChI=1S/C19H18N4O3/c20-18(24)12-4-5-16-15(9-12)17(23-22-16)11-2-1-3-14(8-11)21-19(25)13-6-7-26-10-13/h1-5,8-9,13H,6-7,10H2,(H2,20,24)(H,21,25)(H,22,23)

Standard InChI Key:  GSUPEXAFFPLELX-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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   26.4051   -8.9805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1161   -9.3867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1134   -7.7462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8233   -8.1512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8264   -8.9734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.6131   -9.2244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0919   -8.5532    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.6056   -7.8907    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.8707  -10.0035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.3236  -10.6121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5807  -11.3905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.3849  -11.5576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.9316  -10.9401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.6717  -10.1640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6995   -9.3914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.7324  -11.1030    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   31.2739  -10.4910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.0747  -10.6539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.0146   -9.7160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.9903   -8.9855    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.7026  -10.2086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.4141  -11.3948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.2261  -11.3023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.3890  -10.5014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.6777  -10.0991    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
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
  2 16  1  0
 14 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 16 21  1  0
 16 22  2  0
 19 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 19  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3984787

   3-[3-(Oxolan-3-ylcarbonylamino)phenyl]-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: 350.38

Molecular Weight (Monoisotopic): 350.1379

AlogP: 2.30

#Rotatable Bonds: 4

Polar Surface Area: 110.10

Molecular Species: NEUTRAL

HBA: 4

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.18

CX Basic pKa: 1.49

CX LogP: 1.55

CX LogD: 1.55

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.67

Np Likeness Score: -1.46

References

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

Source

Source(1):

• Patent Bioactivity Data