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

ID: ALA4871095

PubChem CID: 122588281

Max Phase: Preclinical

Molecular Formula: C26H28N4O4S

Molecular Weight: 492.60

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCOc1cc(S(=O)(=O)N(C)C2CC2)ccc1-c1cnc(N)c(-c2ccc3c(c2)CCNC3=O)c1

Standard InChI:  InChI=1S/C26H28N4O4S/c1-3-34-24-14-20(35(32,33)30(2)19-5-6-19)7-9-21(24)18-13-23(25(27)29-15-18)16-4-8-22-17(12-16)10-11-28-26(22)31/h4,7-9,12-15,19H,3,5-6,10-11H2,1-2H3,(H2,27,29)(H,28,31)

Standard InChI Key:  WZXSNWXRRQOCBJ-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4871095

   ---

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: 492.60

Molecular Weight (Monoisotopic): 492.1831

AlogP: 3.47

#Rotatable Bonds: 7

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: 2.65

CX LogD: 2.64

Aromatic Rings: 3

Heavy Atoms: 35

QED Weighted: 0.52

Np Likeness Score: -0.78

References

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

Source

Source(1):

• Patent Bioactivity Data