(E)-2-(Hept-2'-en-1'-yl)-3-methylquinolin-4(1H)-one N-Oxide

ID: ALA4777933

Chembl Id: CHEMBL4777933

PubChem CID: 9903566

Max Phase: Preclinical

Molecular Formula: C17H21NO2

Molecular Weight: 271.36

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCCC/C=C/Cc1c(C)c(=O)c2ccccc2n1O

Standard InChI:  InChI=1S/C17H21NO2/c1-3-4-5-6-7-11-15-13(2)17(19)14-10-8-9-12-16(14)18(15)20/h6-10,12,20H,3-5,11H2,1-2H3/b7-6+

Standard InChI Key:  GRJCGFNWNVYSIZ-VOTSOKGWSA-N

Alternative Forms

1. Parent:

   

   ALA4777933

   2-[(E)-hept-2-enyl]-1-hydroxy-3-methylquinolin-4-one

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 271.36

Molecular Weight (Monoisotopic): 271.1572

AlogP: 3.84

#Rotatable Bonds: 5

Polar Surface Area: 42.23

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.92

CX Basic pKa: ┄

CX LogP: 4.54

CX LogD: 4.54

Aromatic Rings: 2

Heavy Atoms: 20

QED Weighted: 0.51

Np Likeness Score: 0.76

References

1. Piochon M,Coulon PML,Caulet A,Groleau MC,Déziel E,Gauthier C.  (2020)  Synthesis and Antimicrobial Activity of Burkholderia-Related 4-Hydroxy-3-methyl-2-alkenylquinolines (HMAQs) and Their N-Oxide Counterparts.,  83  (7.0): [PMID:32631063] [10.1021/acs.jnatprod.0c00171]

Source

Source(1):

• Scientific Literature