N-(1-methylcyclopropyl)-7-(pyridin-4-yl)isoquinolin-5-amine

ID: ALA4447885

PubChem CID: 155519372

Max Phase: Preclinical

Molecular Formula: C18H14F3N3

Molecular Weight: 329.33

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  FC(F)(F)C1(Nc2cc(-c3ccncc3)cc3cnccc23)CC1

Standard InChI:  InChI=1S/C18H14F3N3/c19-18(20,21)17(4-5-17)24-16-10-13(12-1-6-22-7-2-12)9-14-11-23-8-3-15(14)16/h1-3,6-11,24H,4-5H2

Standard InChI Key:  VSQXWEDYWHOMEE-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 24 27  0  0  0  0  0  0  0  0999 V2000
   10.8959   -6.5332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4593   -8.1642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8817   -8.1642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1862   -6.9437    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8817   -8.9770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3141   -7.3542    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.6052   -7.7658    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.0410   -8.1642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7668   -9.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0297  -10.2252    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6064   -6.9447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6074   -9.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3025   -8.9744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3063   -5.8174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3180   -6.5353    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.3040  -10.6315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4593   -8.9770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0410   -8.9770    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.0289   -9.3759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6074  -10.2252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7668   -7.7578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4813   -5.8199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1850   -7.7578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1850   -9.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 19 10  2  0
 11  7  1  0
 22 14  1  0
  2 23  2  0
 11  6  1  0
  5  3  2  0
  8 18  1  0
 13 19  1  0
 16 10  1  0
 21  8  2  0
  5 24  1  0
  1 11  1  0
  4  1  1  0
 11 15  1  0
 13 12  2  0
 20 16  2  0
 17  9  1  0
  9 18  2  0
 14  1  1  0
 17  2  1  0
 23  3  1  0
 12 20  1  0
  1 22  1  0
 23  4  1  0
  2 21  1  0
 24 17  2  0
  5 12  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4447885

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 329.33

Molecular Weight (Monoisotopic): 329.1140

AlogP: 4.80

#Rotatable Bonds: 3

Polar Surface Area: 37.81

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.67

CX Basic pKa: 5.51

CX LogP: 2.99

CX LogD: 2.99

Aromatic Rings: 3

Heavy Atoms: 24

QED Weighted: 0.75

Np Likeness Score: -0.61

References

1.  (2018)  6-6 Fused Bicyclic Heteroaryl Compounds and their Use as LATS Inhibitors, 

Source

Source(1):

• Patent Bioactivity Data