6-(6-amino-4'-fluoro-[3,3'-bipyridin]-5-yl)-3,4-dihydroisoquinolin-1(2H)-one

ID: ALA4871078

PubChem CID: 122588299

Max Phase: Preclinical

Molecular Formula: C19H15FN4O

Molecular Weight: 334.35

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Nc1ncc(-c2cnccc2F)cc1-c1ccc2c(c1)CCNC2=O

Standard InChI:  InChI=1S/C19H15FN4O/c20-17-4-5-22-10-16(17)13-8-15(18(21)24-9-13)11-1-2-14-12(7-11)3-6-23-19(14)25/h1-2,4-5,7-10H,3,6H2,(H2,21,24)(H,23,25)

Standard InChI Key:  HYPFGHUEIYDXCZ-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 25 28  0  0  0  0  0  0  0  0999 V2000
   10.9495  -13.4011    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6580   -8.8968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3660   -8.4854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0743   -8.8962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0743   -9.7116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3686  -10.1222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6580   -9.7168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9458  -10.1286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2375   -9.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5330  -10.1280    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5330  -10.9478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2350  -11.3545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9458  -10.9489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2350  -12.1740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9471  -12.5820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2335  -13.8099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5293  -13.4029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5225  -12.5842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8145  -12.1765    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.2375   -8.8976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.7824  -10.1234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4905   -9.7116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4905   -8.8963    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.7824   -8.4845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7824   -7.6650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0
  4  3  1  0
  5  4  2  0
  6  5  1  0
  7  6  2  0
  2  7  1  0
  8  7  1  0
  9  8  2  0
 10  9  1  0
 11 10  2  0
 12 11  1  0
 13 12  2  0
  8 13  1  0
 14 12  1  0
 15 14  2  0
  1 15  1  0
 16  1  2  0
 17 16  1  0
 18 17  2  0
 14 18  1  0
 18 19  1  0
  9 20  1  0
  5 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
  4 24  1  0
 24 25  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA4871078

   ---

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: 334.35

Molecular Weight (Monoisotopic): 334.1230

AlogP: 2.82

#Rotatable Bonds: 2

Polar Surface Area: 80.90

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 5.76

CX LogP: 1.85

CX LogD: 1.85

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.76

Np Likeness Score: -0.16

References

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

Source

Source(1):

• Patent Bioactivity Data