N-(4-(6-amino-5-(1-oxo-1,2,3,4-tetrahydroisoquinolin-6-yl)pyridin-3-yl)-3-(benzyloxy)phenyl)cyclopropanesulfonamide

ID: ALA4867030

PubChem CID: 122588180

Max Phase: Preclinical

Molecular Formula: C30H28N4O4S

Molecular Weight: 540.65

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Nc1ncc(-c2ccc(NS(=O)(=O)C3CC3)cc2OCc2ccccc2)cc1-c1ccc2c(c1)CCNC2=O

Standard InChI:  InChI=1S/C30H28N4O4S/c31-29-27(20-6-10-26-21(14-20)12-13-32-30(26)35)15-22(17-33-29)25-11-7-23(34-39(36,37)24-8-9-24)16-28(25)38-18-19-4-2-1-3-5-19/h1-7,10-11,14-17,24,34H,8-9,12-13,18H2,(H2,31,33)(H,32,35)

Standard InChI Key:  LLJXDWBCSVQOIR-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4867030

   ---

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: 540.65

Molecular Weight (Monoisotopic): 540.1831

AlogP: 4.77

#Rotatable Bonds: 8

Polar Surface Area: 123.41

Molecular Species: NEUTRAL

HBA: 6

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 9.56

CX Basic pKa: 5.88

CX LogP: 3.64

CX LogD: 3.62

Aromatic Rings: 4

Heavy Atoms: 39

QED Weighted: 0.30

Np Likeness Score: -0.52

References

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

Source

Source(1):

• Patent Bioactivity Data