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

ID: ALA4752770

Chembl Id: CHEMBL4752770

PubChem CID: 9851626

Max Phase: Preclinical

Molecular Formula: C19H25NO2

Molecular Weight: 299.41

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C19H25NO2/c1-3-4-5-6-7-8-9-13-17-15(2)19(21)16-12-10-11-14-18(16)20(17)22/h8-12,14,22H,3-7,13H2,1-2H3/b9-8+

Standard InChI Key:  HMCYNESTDVUAKN-CMDGGOBGSA-N

Alternative Forms

1. Parent:

   

   ALA4752770

   1-hydroxy-3-methyl-2-[(E)-non-2-enyl]quinolin-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: 299.41

Molecular Weight (Monoisotopic): 299.1885

AlogP: 4.62

#Rotatable Bonds: 7

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: 5.43

CX LogD: 5.43

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.46

Np Likeness Score: 0.77

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