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

ID: ALA4876245

PubChem CID: 122588214

Max Phase: Preclinical

Molecular Formula: C24H24N4O4S

Molecular Weight: 464.55

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1cc(S(=O)(=O)NC2CC2)ccc1-c1cnc(N)c(-c2ccc3c(c2)CCNC3=O)c1

Standard InChI:  InChI=1S/C24H24N4O4S/c1-32-22-12-18(33(30,31)28-17-3-4-17)5-7-19(22)16-11-21(23(25)27-13-16)14-2-6-20-15(10-14)8-9-26-24(20)29/h2,5-7,10-13,17,28H,3-4,8-9H2,1H3,(H2,25,27)(H,26,29)

Standard InChI Key:  SHVIOCANKWCGPB-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 33 37  0  0  0  0  0  0  0  0999 V2000
    8.5124  -11.5316    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.8075  -11.9451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2229  -11.9353    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9277  -11.5218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5062  -12.3487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7430  -11.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3295  -10.8083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5062  -10.7143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7958  -10.3062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2238  -10.2897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5092   -9.0791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7999   -9.4860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2187   -9.4838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5057   -8.2591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0388   -4.5687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9287   -5.8014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6367   -5.3900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6393   -7.0268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9287   -6.6214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2165   -7.0332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5082   -6.6216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8037   -7.0326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8037   -7.8524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2165   -7.8535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5082   -5.8022    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3371   -5.7902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3452   -6.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0573   -7.0143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7660   -6.5984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7579   -5.7762    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0412   -5.3698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9240   -9.0712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6341   -9.4757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  8  1  1  0
  1  2  2  0
  1  3  1  0
  3  4  1  0
  1  5  2  0
  6  4  1  0
  7  6  1  0
  4  7  1  0
 11 14  1  0
 11 12  2  0
 12  9  1  0
  9  8  2  0
 13 11  1  0
 13 10  2  0
 10  8  1  0
 31 15  2  0
 17 16  2  0
 26 17  1  0
 18 27  1  0
 19 18  2  0
 16 19  1  0
 20 19  1  0
 21 20  2  0
 22 21  1  0
 23 22  2  0
 14 23  1  0
 24 14  2  0
 20 24  1  0
 21 25  1  0
 26 27  2  0
 26 31  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 13 32  1  0
 32 33  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4876245

   ---

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: 464.55

Molecular Weight (Monoisotopic): 464.1518

AlogP: 2.73

#Rotatable Bonds: 6

Polar Surface Area: 123.41

Molecular Species: NEUTRAL

HBA: 6

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.04

CX Basic pKa: 5.84

CX LogP: 2.07

CX LogD: 2.06

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.52

Np Likeness Score: -0.59

References

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

Source

Source(1):

• Patent Bioactivity Data