3-(6-amino-5-(1-oxo-1,2,3,4-tetrahydroisoquinolin-6-yl)pyridin-3-yl)benzenesulfonamide

ID: ALA4866143

PubChem CID: 122588312

Max Phase: Preclinical

Molecular Formula: C20H18N4O3S

Molecular Weight: 394.46

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Nc1ncc(-c2cccc(S(N)(=O)=O)c2)cc1-c1ccc2c(c1)CCNC2=O

Standard InChI:  InChI=1S/C20H18N4O3S/c21-19-18(13-4-5-17-14(8-13)6-7-23-20(17)25)10-15(11-24-19)12-2-1-3-16(9-12)28(22,26)27/h1-5,8-11H,6-7H2,(H2,21,24)(H,23,25)(H2,22,26,27)

Standard InChI Key:  MKDAADZCSDCLHY-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 28 31  0  0  0  0  0  0  0  0999 V2000
   12.2805   -3.6051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2805   -4.4370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4287   -8.5678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4329   -4.4495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4287   -6.0968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1447   -4.8593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7210   -7.3302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8608   -4.4495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8608   -3.6216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7251   -5.6870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5769   -3.2077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4329   -3.6258    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4370   -6.9204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5810   -4.8550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7251   -4.8593    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7167   -8.1538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1447   -5.6870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1465   -7.3245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1530   -8.1373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8670   -8.5397    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.8754   -9.3592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5724   -8.1227    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5727   -8.9486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9950   -4.8426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7095   -4.4301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7095   -3.6051    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.9950   -3.1926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9950   -2.3676    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 16  3  2  0
 15  4  1  0
 14  2  1  0
  5 10  1  0
  6  8  1  0
 10 15  2  0
  7 16  1  0
  1 11  1  0
 19  3  1  0
 11  9  2  0
  4  6  2  0
  4 12  1  0
  9  8  1  0
 13  7  2  0
 17  5  2  0
 13  5  1  0
 18 13  1  0
  6 17  1  0
  8 14  2  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 20 23  2  0
  1 27  1  0
  1  2  2  0
  2 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA4866143

   ---

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: 394.46

Molecular Weight (Monoisotopic): 394.1100

AlogP: 1.93

#Rotatable Bonds: 3

Polar Surface Area: 128.17

Molecular Species: NEUTRAL

HBA: 5

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 5

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.14

CX Basic pKa: 5.98

CX LogP: 1.54

CX LogD: 1.52

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.63

Np Likeness Score: -0.51

References

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

Source

Source(1):

• Patent Bioactivity Data