6-(2-amino-5-(4-fluorobenzo[d]thiazol-7-yl)pyridin-3-yl)-3,4-dihydroisoquinolin-1(2H)-one

ID: ALA4877670

PubChem CID: 122588264

Max Phase: Preclinical

Molecular Formula: C21H15FN4OS

Molecular Weight: 390.44

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Nc1ncc(-c2ccc(F)c3ncsc23)cc1-c1ccc2c(c1)CCNC2=O

Standard InChI:  InChI=1S/C21H15FN4OS/c22-17-4-3-14(19-18(17)26-10-28-19)13-8-16(20(23)25-9-13)11-1-2-15-12(7-11)5-6-24-21(15)27/h1-4,7-10H,5-6H2,(H2,23,25)(H,24,27)

Standard InChI Key:  QSWHCPAITKDXMI-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 28 32  0  0  0  0  0  0  0  0999 V2000
    0.4481   -5.0787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2655   -4.6679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4523   -3.4314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2614   -3.8422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4481   -2.6099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0041    1.1037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8796   -0.1369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5933    0.2780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5933   -1.3693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8796   -0.9626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1660   -1.3734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4523   -0.9626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2573   -1.3734    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2573   -2.1991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1660   -2.1991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4523   -0.1369    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2945   -0.1245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3028   -0.9501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0206   -1.3568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7343   -0.9378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7260   -0.1120    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0041    0.2988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1701   -3.8381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1701   -4.6513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9460   -4.9003    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4232   -4.2405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9418   -3.5849    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.4564   -5.9002    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  3  5  1  0
  3  4  2  0
  4  2  1  0
  2  1  2  0
 23  3  1  0
 24  1  1  0
 22  6  2  0
  8  7  2  0
 17  8  1  0
  9 18  1  0
 10  9  2  0
  7 10  1  0
 11 10  1  0
 12 11  2  0
 13 12  1  0
 14 13  2  0
  5 14  1  0
 15  5  2  0
 11 15  1  0
 12 16  1  0
 17 18  2  0
 17 22  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 23  1  0
  1 28  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4877670

   ---

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: 390.44

Molecular Weight (Monoisotopic): 390.0951

AlogP: 4.03

#Rotatable Bonds: 2

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: 5.89

CX LogP: 3.21

CX LogD: 3.20

Aromatic Rings: 4

Heavy Atoms: 28

QED Weighted: 0.54

Np Likeness Score: -0.29

References

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

Source

Source(1):

• Patent Bioactivity Data