6-Decyl-4-hydroxy-2H-pyrano[3,2-c]quinoline-2,5(6H)-dione

ID: ALA5181098

Chembl Id: CHEMBL5181098

PubChem CID: 168276379

Max Phase: Preclinical

Molecular Formula: C22H27NO4

Molecular Weight: 369.46

Names and Identifiers

Canonical SMILES:  CCCCCCCCCCn1c(=O)c2c(O)cc(=O)oc2c2ccccc21

Standard InChI:  InChI=1S/C22H27NO4/c1-2-3-4-5-6-7-8-11-14-23-17-13-10-9-12-16(17)21-20(22(23)26)18(24)15-19(25)27-21/h9-10,12-13,15,24H,2-8,11,14H2,1H3

Standard InChI Key:  CEJIORIHEPOLQC-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5181098

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 369.46

Molecular Weight (Monoisotopic): 369.1940

AlogP: 4.95

#Rotatable Bonds: 9

Polar Surface Area: 72.44

Molecular Species: ACID

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 5.65

CX Basic pKa:

CX LogP: 4.40

CX LogD: 2.64

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.43

Np Likeness Score: 0.04

References

1. Moynihan E, Mackey K, Blaskovich MAT, Reen FJ, McGlacken G..  (2022)  N-Alkyl-2-Quinolonopyrones Demonstrate Antimicrobial Activity against ESKAPE Pathogens Including Staphylococcus aureus.,  13  (8.0): [PMID:35978679] [10.1021/acsmedchemlett.2c00185]

Source

Source(1):

• Scientific Literature