6-(Isoquinolin-4-yl)-3,4-dihydroquinoxalin-2(1H)-one

ID: ALA3397603

Chembl Id: CHEMBL3397603

PubChem CID: 44480387

Max Phase: Preclinical

Molecular Formula: C17H13N3O

Molecular Weight: 275.31

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C1CNc2cc(-c3cncc4ccccc34)ccc2N1

Standard InChI:  InChI=1S/C17H13N3O/c21-17-10-19-16-7-11(5-6-15(16)20-17)14-9-18-8-12-3-1-2-4-13(12)14/h1-9,19H,10H2,(H,20,21)

Standard InChI Key:  HCBYVIIEKLFPOK-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3397603

   6-isoquinolin-4-yl-3,4-dihydro-1H-quinoxalin-2-one

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 275.31

Molecular Weight (Monoisotopic): 275.1059

AlogP: 3.27

#Rotatable Bonds: 1

Polar Surface Area: 54.02

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.12

CX Basic pKa: 4.91

CX LogP: 1.80

CX LogD: 1.80

Aromatic Rings: 3

Heavy Atoms: 21

QED Weighted: 0.72

Np Likeness Score: -0.27

References

1. Grombein CM, Hu Q, Rau S, Zimmer C, Hartmann RW..  (2015)  Heteroatom insertion into 3,4-dihydro-1H-quinolin-2-ones leads to potent and selective inhibitors of human and rat aldosterone synthase.,  90  [PMID:25528333] [10.1016/j.ejmech.2014.12.022]

Source

Source(1):

• Scientific Literature