5-(2-amino-5-(4-fluorobenzo[d]thiazol-7-yl)pyridin-3-yl)isoindolin-1-one

ID: ALA4870076

PubChem CID: 122588304

Max Phase: Preclinical

Molecular Formula: C20H13FN4OS

Molecular Weight: 376.42

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Nc1ncc(-c2ccc(F)c3ncsc23)cc1-c1ccc2c(c1)CNC2=O

Standard InChI:  InChI=1S/C20H13FN4OS/c21-16-4-3-13(18-17(16)25-9-27-18)12-6-15(19(22)23-7-12)10-1-2-14-11(5-10)8-24-20(14)26/h1-7,9H,8H2,(H2,22,23)(H,24,26)

Standard InChI Key:  WWBHAEJBLYQDRE-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 27 31  0  0  0  0  0  0  0  0999 V2000
   13.0455   -4.6716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5241   -3.9989    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.0321   -3.3360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2768   -2.5563    0.0000 O   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   -4.4244    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
   10.8862   -7.0481    0.0000 S   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
   10.1241   -8.1141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8976   -8.3571    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3665   -7.6959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4057   -9.3605    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0
  1  2  1  0
  2  3  1  0
  3  5  1  0
  3  4  2  0
 20  7  2  0
 19  8  1  0
 18  6  1  0
  9 14  1  0
 10 12  1  0
 14 19  2  0
 11 20  1  0
  5 15  1  0
 24  7  1  0
 15 13  2  0
  8 10  2  0
  8 16  1  0
 13 12  1  0
 17 11  2  0
 21  9  2  0
 17  9  1  0
 23 17  1  0
 10 21  1  0
 12 18  2  0
  5  6  2  0
 23 24  2  0
 22 23  1  0
 24 25  1  0
 25 26  2  0
 26 22  1  0
  7 27  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4870076

   ---

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: 376.42

Molecular Weight (Monoisotopic): 376.0794

AlogP: 3.99

#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: 13.70

CX Basic pKa: 5.89

CX LogP: 2.92

CX LogD: 2.91

Aromatic Rings: 4

Heavy Atoms: 27

QED Weighted: 0.55

Np Likeness Score: -0.41

References

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

Source

Source(1):

• Patent Bioactivity Data