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

ID: ALA2261729

Chembl Id: CHEMBL2261729

PubChem CID: 76326572

Max Phase: Preclinical

Molecular Formula: C22H17NO3

Molecular Weight: 343.38

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C1CC(c2ccccc2)Cc2[nH]c(=O)c(C(=O)c3ccccc3)cc21

Standard InChI:  InChI=1S/C22H17NO3/c24-20-12-16(14-7-3-1-4-8-14)11-19-17(20)13-18(22(26)23-19)21(25)15-9-5-2-6-10-15/h1-10,13,16H,11-12H2,(H,23,26)

Standard InChI Key:  WXATTZGHVLANOY-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA2261729

   3-Benzoyl-7-phenyl-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: 343.38

Molecular Weight (Monoisotopic): 343.1208

AlogP: 3.52

#Rotatable Bonds: 3

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: 10.38

CX Basic pKa: ┄

CX LogP: 3.06

CX LogD: 3.06

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.74

Np Likeness Score: -0.45

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