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

ID: ALA4874241

Chembl Id: CHEMBL4874241

PubChem CID: 122588236

Max Phase: Preclinical

Molecular Formula: C20H15FN4O3

Molecular Weight: 378.36

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Nc1ncc(-c2cc([N+](=O)[O-])ccc2F)cc1-c1ccc2c(c1)CCNC2=O

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

Standard InChI Key:  KGOATVWZWAPATC-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4874241

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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: 0

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

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: -0.59

References

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

Source

Source(1):

• Patent Bioactivity Data