3-(6-amino-5-(1-oxo-1,2,3,4-tetrahydroisoquinolin-6-yl)pyridin-3-yl)-N-ethyl-4-fluorobenzamide

ID: ALA4864704

PubChem CID: 122588283

Max Phase: Preclinical

Molecular Formula: C23H21FN4O2

Molecular Weight: 404.45

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCNC(=O)c1ccc(F)c(-c2cnc(N)c(-c3ccc4c(c3)CCNC4=O)c2)c1

Standard InChI:  InChI=1S/C23H21FN4O2/c1-2-26-22(29)15-4-6-20(24)18(10-15)16-11-19(21(25)28-12-16)13-3-5-17-14(9-13)7-8-27-23(17)30/h3-6,9-12H,2,7-8H2,1H3,(H2,25,28)(H,26,29)(H,27,30)

Standard InChI Key:  OXGXHAZYCPYPIR-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   10.9495  -13.4011    0.0000 C   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
   11.6569  -13.8104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6561  -14.6276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3650  -13.4024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.0723  -13.8117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7804  -13.4038    0.0000 C   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
  1 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4864704

   ---

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: 404.45

Molecular Weight (Monoisotopic): 404.1649

AlogP: 3.17

#Rotatable Bonds: 4

Polar Surface Area: 97.11

Molecular Species: NEUTRAL

HBA: 4

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 5.82

CX LogP: 2.50

CX LogD: 2.49

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.62

Np Likeness Score: -0.61

References

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

Source

Source(1):

• Patent Bioactivity Data