6-(2-amino-5-(3-(thiazol-2-yl)phenyl)pyridin-3-yl)-3,4-dihydroisoquinolin-1(2H)-one

ID: ALA4876572

PubChem CID: 122588267

Max Phase: Preclinical

Molecular Formula: C23H18N4OS

Molecular Weight: 398.49

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Nc1ncc(-c2cccc(-c3nccs3)c2)cc1-c1ccc2c(c1)CCNC2=O

Standard InChI:  InChI=1S/C23H18N4OS/c24-21-20(15-4-5-19-16(11-15)6-7-25-22(19)28)12-18(13-27-21)14-2-1-3-17(10-14)23-26-8-9-29-23/h1-5,8-13H,6-7H2,(H2,24,27)(H,25,28)

Standard InChI Key:  NEDVWVRNWLCGIW-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 29 33  0  0  0  0  0  0  0  0999 V2000
    8.2094  -15.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7527  -13.9332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2069  -16.8320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9190  -15.6008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4999  -18.0599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4707  -14.3426    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6324  -15.1901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9250  -18.0548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7689  -15.5818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6324  -14.3680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7503  -13.1301    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5037  -16.4222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3458  -13.9536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2094  -14.3688    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2104  -17.6540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3484  -15.5945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5037  -15.6003    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.4789  -15.1669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4957  -18.8822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9264  -18.8656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2074  -19.2934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9190  -16.4233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0474  -14.3567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0555  -15.1810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6403  -19.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7318  -20.0805    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.5324  -20.2445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9358  -19.5337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3844  -18.9306    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 24  9  1  0
 19 21  2  0
 23 24  2  0
 17  1  1  0
 16 24  1  0
 23  2  1  0
  3 12  1  0
  4  7  1  0
  8 20  2  0
 18  6  1  0
 12 17  2  0
  5 19  1  0
 23 13  1  0
 20 21  1  0
 13 10  2  0
  9 18  1  0
  1  4  2  0
  1 14  1  0
 10  7  1  0
 15  5  2  0
 22  3  2  0
  2 11  2  0
  6  2  1  0
 15  3  1  0
  8 15  1  0
  4 22  1  0
  7 16  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 25  2  0
 20 25  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4876572

   ---

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: 398.49

Molecular Weight (Monoisotopic): 398.1201

AlogP: 4.41

#Rotatable Bonds: 3

Polar Surface Area: 80.90

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 5.98

CX LogP: 3.61

CX LogD: 3.60

Aromatic Rings: 4

Heavy Atoms: 29

QED Weighted: 0.54

Np Likeness Score: -0.57

References

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

Source

Source(1):

• Patent Bioactivity Data