7-(Isoquinolin-4-yl)-2H-benzo[b][1,4]oxazin-3(4H)-one

ID: ALA3397600

Chembl Id: CHEMBL3397600

PubChem CID: 44480386

Max Phase: Preclinical

Molecular Formula: C17H12N2O2

Molecular Weight: 276.30

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C1COc2cc(-c3cncc4ccccc34)ccc2N1

Standard InChI:  InChI=1S/C17H12N2O2/c20-17-10-21-16-7-11(5-6-15(16)19-17)14-9-18-8-12-3-1-2-4-13(12)14/h1-9H,10H2,(H,19,20)

Standard InChI Key:  ICCFZOCCGFQBGT-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3397600

   7-isoquinolin-4-yl-4H-1,4-benzoxazin-3-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: 276.30

Molecular Weight (Monoisotopic): 276.0899

AlogP: 3.23

#Rotatable Bonds: 1

Polar Surface Area: 51.22

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.57

CX Basic pKa: 4.90

CX LogP: 2.17

CX LogD: 2.17

Aromatic Rings: 3

Heavy Atoms: 21

QED Weighted: 0.74

Np Likeness Score: -0.61

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