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

ID: ALA4868141

Chembl Id: CHEMBL4868141

PubChem CID: 122588297

Max Phase: Preclinical

Molecular Formula: C29H32N4O4S

Molecular Weight: 532.67

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Nc1ncc(-c2ccc(NS(=O)(=O)C3CC3)cc2OC2CCCCC2)cc1-c1ccc2c(c1)CCNC2=O

Standard InChI:  InChI=1S/C29H32N4O4S/c30-28-26(18-6-10-25-19(14-18)12-13-31-29(25)34)15-20(17-32-28)24-11-7-21(33-38(35,36)23-8-9-23)16-27(24)37-22-4-2-1-3-5-22/h6-7,10-11,14-17,22-23,33H,1-5,8-9,12-13H2,(H2,30,32)(H,31,34)

Standard InChI Key:  GHOLCLHYHLXPQL-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4868141

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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: 532.67

Molecular Weight (Monoisotopic): 532.2144

AlogP: 4.90

#Rotatable Bonds: 7

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: 3.71

CX LogD: 3.70

Aromatic Rings: 3

Heavy Atoms: 38

QED Weighted: 0.40

Np Likeness Score: -0.32

References

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

Source

Source(1):

• Patent Bioactivity Data