3-Benzoyl-7,8-dihydroquinoline-2,5(1H,6H)-dione

ID: ALA2261728

Chembl Id: CHEMBL2261728

PubChem CID: 76315701

Max Phase: Preclinical

Molecular Formula: C16H13NO3

Molecular Weight: 267.28

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C1CCCc2[nH]c(=O)c(C(=O)c3ccccc3)cc21

Standard InChI:  InChI=1S/C16H13NO3/c18-14-8-4-7-13-11(14)9-12(16(20)17-13)15(19)10-5-2-1-3-6-10/h1-3,5-6,9H,4,7-8H2,(H,17,20)

Standard InChI Key:  GWOOGDOWVLPITB-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA2261728

   3-Benzoyl-1,6,7,8-tetrahydroquinoline-2,5-dione

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: 267.28

Molecular Weight (Monoisotopic): 267.0895

AlogP: 2.12

#Rotatable Bonds: 2

Polar Surface Area: 67.00

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.39

CX Basic pKa: ┄

CX LogP: 1.64

CX LogD: 1.64

Aromatic Rings: 2

Heavy Atoms: 20

QED Weighted: 0.85

Np Likeness Score: -0.82

References

1. Mosti L, Fossa P, Menozzi G, Trincavelli L, Floreani M.  (2008)  Quinolinedione nucleus as a novel scaffold for A1 and A2A adenosine receptor antagonists,  17  (9): [10.1007/s00044-008-9100-9]

Source

Source(1):

• Scientific Literature