6-(2-amino-5-(2-fluoro-3-nitrophenyl)pyridin-3-yl)-3,4-dihydroisoquinolin-1(2H)-one

ID: ALA4859660

Chembl Id: CHEMBL4859660

PubChem CID: 122588184

Max Phase: Preclinical

Molecular Formula: C20H15FN4O3

Molecular Weight: 378.36

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Nc1ncc(-c2cccc([N+](=O)[O-])c2F)cc1-c1ccc2c(c1)CCNC2=O

Standard InChI:  InChI=1S/C20H15FN4O3/c21-18-14(2-1-3-17(18)25(27)28)13-9-16(19(22)24-10-13)11-4-5-15-12(8-11)6-7-23-20(15)26/h1-5,8-10H,6-7H2,(H2,22,24)(H,23,26)

Standard InChI Key:  PPTKYVUATYZVPM-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4859660

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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: 378.36

Molecular Weight (Monoisotopic): 378.1128

AlogP: 3.33

#Rotatable Bonds: 3

Polar Surface Area: 111.15

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: 3.01

CX LogD: 3.00

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.54

Np Likeness Score: -0.40

References

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

Source

Source(1):

• Patent Bioactivity Data