6-(2-amino-5-(benzo[d]thiazol-7-yl)pyridin-3-yl)-3,4-dihydroisoquinolin-1(2H)-one

ID: ALA4855542

Chembl Id: CHEMBL4855542

PubChem CID: 122588175

Max Phase: Preclinical

Molecular Formula: C21H16N4OS

Molecular Weight: 372.45

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Nc1ncc(-c2cccc3ncsc23)cc1-c1ccc2c(c1)CCNC2=O

Standard InChI:  InChI=1S/C21H16N4OS/c22-20-17(12-4-5-16-13(8-12)6-7-23-21(16)26)9-14(10-24-20)15-2-1-3-18-19(15)27-11-25-18/h1-5,8-11H,6-7H2,(H2,22,24)(H,23,26)

Standard InChI Key:  LJLQGJWSWHGPJM-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4855542

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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: 372.45

Molecular Weight (Monoisotopic): 372.1045

AlogP: 3.89

#Rotatable Bonds: 2

Polar Surface Area: 80.90

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 5.89

CX LogP: 3.07

CX LogD: 3.06

Aromatic Rings: 4

Heavy Atoms: 27

QED Weighted: 0.56

Np Likeness Score: -0.18

References

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

Source

Source(1):

• Patent Bioactivity Data