3-(6-amino-5-(1-oxo-1,2,3,4-tetrahydroisoquinolin-6-yl)pyridin-3-yl)benzonitrile

ID: ALA4879343

PubChem CID: 122588189

Max Phase: Preclinical

Molecular Formula: C21H16N4O

Molecular Weight: 340.39

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  N#Cc1cccc(-c2cnc(N)c(-c3ccc4c(c3)CCNC4=O)c2)c1

Standard InChI:  InChI=1S/C21H16N4O/c22-11-13-2-1-3-14(8-13)17-10-19(20(23)25-12-17)15-4-5-18-16(9-15)6-7-24-21(18)26/h1-5,8-10,12H,6-7H2,(H2,23,25)(H,24,26)

Standard InChI Key:  SLOIJUIDHUKLRX-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 26 29  0  0  0  0  0  0  0  0999 V2000
   12.9471   -3.1738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6694   -3.5824    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.9636   -4.8247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9471   -2.3690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6776   -4.4079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2455   -3.5948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2455   -4.4203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4018   -8.5434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4060   -4.4368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4018   -6.0794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1158   -4.8454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6961   -7.3093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8298   -4.4368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8298   -3.6113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7002   -5.6708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5439   -3.1986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4060   -3.6155    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4101   -6.9007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5480   -4.8412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7002   -4.8454    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6919   -8.1306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1158   -5.6708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1176   -7.3036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1243   -8.1111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8368   -8.5113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5397   -8.9189    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  7  3  1  0
  6  1  1  0
  5  2  1  0
  3  5  1  0
  1  4  2  0
  2  1  1  0
 21  8  2  0
 20  9  1  0
 19  7  1  0
 10 15  1  0
 11 13  1  0
 15 20  2  0
 12 21  1  0
  6 16  1  0
 16 14  2  0
  9 11  2  0
  9 17  1  0
 14 13  1  0
 18 12  2  0
 22 10  2  0
 18 10  1  0
 23 18  1  0
 11 22  1  0
 13 19  2  0
  6  7  2  0
 23 24  2  0
 24  8  1  0
 24 25  1  0
 25 26  3  0
M  END

Alternative Forms

1. Parent:

   

   ALA4879343

   ---

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: 340.39

Molecular Weight (Monoisotopic): 340.1324

AlogP: 3.16

#Rotatable Bonds: 2

Polar Surface Area: 91.80

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 5.98

CX LogP: 2.79

CX LogD: 2.77

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.75

Np Likeness Score: -0.39

References

1.  (2020)  STK4 inhibitors for treatment of hematologic malignancies, 

Source

Source(1):

• Patent Bioactivity Data