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

ID: ALA2261735

Chembl Id: CHEMBL2261735

PubChem CID: 76312141

Max Phase: Preclinical

Molecular Formula: C14H17NO3

Molecular Weight: 247.29

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)(C)C(=O)c1cc2c([nH]c1=O)CCCC2=O

Standard InChI:  InChI=1S/C14H17NO3/c1-14(2,3)12(17)9-7-8-10(15-13(9)18)5-4-6-11(8)16/h7H,4-6H2,1-3H3,(H,15,18)

Standard InChI Key:  KLCMPTBKOAGWSC-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA2261735

   3-(2,2-Dimethylpropanoyl)-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: 247.29

Molecular Weight (Monoisotopic): 247.1208

AlogP: 2.12

#Rotatable Bonds: 1

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: 10.40

CX Basic pKa: ┄

CX LogP: 2.01

CX LogD: 2.01

Aromatic Rings: 1

Heavy Atoms: 18

QED Weighted: 0.77

Np Likeness Score: -0.77

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