US9163007, 399

ID: ALA3979260

PubChem CID: 68992414

Max Phase: Preclinical

Molecular Formula: C20H20N6O

Molecular Weight: 360.42

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  c1ccc(Cn2cc(-c3ccc4[nH]nc(N5CCOCC5)c4c3)nn2)cc1

Standard InChI:  InChI=1S/C20H20N6O/c1-2-4-15(5-3-1)13-26-14-19(22-24-26)16-6-7-18-17(12-16)20(23-21-18)25-8-10-27-11-9-25/h1-7,12,14H,8-11,13H2,(H,21,23)

Standard InChI Key:  UYDSPNGPTPODBJ-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 27 31  0  0  0  0  0  0  0  0999 V2000
    6.4437   -1.8466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3221   -3.0635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8147   -2.9144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6903   -4.1323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0732   -5.4995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5807   -5.6488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7051   -4.4308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9531   -1.9978    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9511   -0.8815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5987   -1.5004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7343   -2.9815    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2010   -3.2956    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7248    1.2135    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6065    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7248   -1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1884   -2.6409    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6234   -3.0602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9781   -4.5176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8933   -5.5536    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4537   -5.1320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0990   -3.6745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  1  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  8  1  0
 10 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 20  1  0
 19 26  1  0
 26 16  1  0
 26 27  2  0
 27 13  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3979260

   4-[5-(1-benzyltriazol-4-yl)-1H-indazol-3-yl]morpholine

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: 360.42

Molecular Weight (Monoisotopic): 360.1699

AlogP: 2.71

#Rotatable Bonds: 4

Polar Surface Area: 71.86

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 3.16

CX LogP: 3.58

CX LogD: 3.58

Aromatic Rings: 4

Heavy Atoms: 27

QED Weighted: 0.61

Np Likeness Score: -1.76

References

1.  (2015)  5-substituted indazoles as kinase inhibitors, 

Source

Source(1):

• BindingDB Database