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

ID: ALA4860979

Chembl Id: CHEMBL4860979

PubChem CID: 122588311

Max Phase: Preclinical

Molecular Formula: C24H23FN4O3S

Molecular Weight: 466.54

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CN(C1CC1)S(=O)(=O)c1ccc(-c2cnc(N)c(-c3ccc4c(c3)CCNC4=O)c2)c(F)c1

Standard InChI:  InChI=1S/C24H23FN4O3S/c1-29(17-3-4-17)33(31,32)18-5-7-19(22(25)12-18)16-11-21(23(26)28-13-16)14-2-6-20-15(10-14)8-9-27-24(20)30/h2,5-7,10-13,17H,3-4,8-9H2,1H3,(H2,26,28)(H,27,30)

Standard InChI Key:  ZIWIEQPIZZSHBG-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4860979

   ---

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: 466.54

Molecular Weight (Monoisotopic): 466.1475

AlogP: 3.21

#Rotatable Bonds: 5

Polar Surface Area: 105.39

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 5.80

CX LogP: 2.59

CX LogD: 2.58

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.60

Np Likeness Score: -0.90

References

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

Source

Source(1):

• Patent Bioactivity Data