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

ID: ALA4868626

PubChem CID: 134451434

Max Phase: Preclinical

Molecular Formula: C23H19N3O2

Molecular Weight: 369.42

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C#Cc1ccc(-c2cnc(N)c(-c3ccc4c(c3)CCNC4=O)c2)c(OC)c1

Standard InChI:  InChI=1S/C23H19N3O2/c1-3-14-4-6-18(21(10-14)28-2)17-12-20(22(24)26-13-17)15-5-7-19-16(11-15)8-9-25-23(19)27/h1,4-7,10-13H,8-9H2,2H3,(H2,24,26)(H,25,27)

Standard InChI Key:  MFVRLQJIVOAAFN-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 28 31  0  0  0  0  0  0  0  0999 V2000
    4.5812  -16.6369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1183  -15.3822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5812  -18.2712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2952  -17.0413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8755  -19.4970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8364  -15.7866    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0051  -16.6327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2994  -19.4929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1348  -17.0248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0051  -15.8114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1183  -14.5774    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8796  -17.8626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7191  -15.3987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5812  -15.8155    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5854  -19.0926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7191  -17.0372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8796  -17.0413    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8447  -16.6121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8713  -20.3183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2994  -20.3018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5812  -20.7311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2952  -17.8668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4166  -15.8032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4249  -16.6245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1738  -19.0884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1738  -18.2712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5895  -21.5441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5978  -22.3572    0.0000 C   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
  5 25  1  0
 25 26  1  0
 21 27  1  0
 27 28  3  0
M  END

Alternative Forms

1. Parent:

   

   ALA4868626

   ---

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: 369.42

Molecular Weight (Monoisotopic): 369.1477

AlogP: 3.27

#Rotatable Bonds: 3

Polar Surface Area: 77.24

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 5.87

CX LogP: 2.92

CX LogD: 2.91

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.69

Np Likeness Score: -0.18

References

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

Source

Source(1):

• Patent Bioactivity Data