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

ID: ALA4865313

PubChem CID: 122588306

Max Phase: Preclinical

Molecular Formula: C25H26N4O4S

Molecular Weight: 478.57

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1cc(S(=O)(=O)N(C)C2CC2)ccc1-c1cnc(N)c(-c2ccc3c(c2)CCNC3=O)c1

Standard InChI:  InChI=1S/C25H26N4O4S/c1-29(18-4-5-18)34(31,32)19-6-8-20(23(13-19)33-2)17-12-22(24(26)28-14-17)15-3-7-21-16(11-15)9-10-27-25(21)30/h3,6-8,11-14,18H,4-5,9-10H2,1-2H3,(H2,26,28)(H,27,30)

Standard InChI Key:  NEYLNBVCALXARL-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   13.6694   -3.5824    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.9636   -4.8247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9471   -2.3690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.6962   -9.7805    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7014  -10.6018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.4060   -3.6155    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   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
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    7.9902   -6.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9938   -6.0804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  7  3  1  0
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  6  7  2  0
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 20 33  1  0
 33 34  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4865313

   ---

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: 478.57

Molecular Weight (Monoisotopic): 478.1675

AlogP: 3.08

#Rotatable Bonds: 6

Polar Surface Area: 114.62

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 5.84

CX LogP: 2.29

CX LogD: 2.28

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.56

Np Likeness Score: -0.65

References

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

Source

Source(1):

• Patent Bioactivity Data