1-ethyl-1,4-dihydro-7,8-methylenedioxy-4-oxo-3-quinolinecarboxylic acid

ID: ALA3250718

Chembl Id: CHEMBL3250718

PubChem CID: 12560207

Max Phase: Preclinical

Molecular Formula: C13H11NO5

Molecular Weight: 261.23

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCn1cc(C(=O)O)c(=O)c2ccc3c(c21)OCO3

Standard InChI:  InChI=1S/C13H11NO5/c1-2-14-5-8(13(16)17)11(15)7-3-4-9-12(10(7)14)19-6-18-9/h3-5H,2,6H2,1H3,(H,16,17)

Standard InChI Key:  YAIVGZVXYKQOHH-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3250718

   9-Ethyl-6-oxo-[1,3]dioxolo[4,5-h]quinoline-7-carboxylic acid

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: 261.23

Molecular Weight (Monoisotopic): 261.0637

AlogP: 1.45

#Rotatable Bonds: 2

Polar Surface Area: 77.76

Molecular Species: ACID

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 5.41

CX Basic pKa: ┄

CX LogP: 1.35

CX LogD: -0.63

Aromatic Rings: 2

Heavy Atoms: 19

QED Weighted: 0.88

Np Likeness Score: 0.14

References

1. Mitscher LA, Flynn DL, Gracey HE, Drake SD..  (1979)  Quinolone antimicrobial agents. 2. Methylenedioxy positional isomers of oxolinic acid.,  22  (11): [PMID:533883] [10.1021/jm00197a014]

Source

Source(1):

• Scientific Literature