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

ID: ALA5172002

Chembl Id: CHEMBL5172002

PubChem CID: 168270659

Max Phase: Preclinical

Molecular Formula: C21H25NO4

Molecular Weight: 355.43

Names and Identifiers

Canonical SMILES:  CCCCCCCCCn1c(=O)c2c(O)cc(=O)oc2c2ccccc21

Standard InChI:  InChI=1S/C21H25NO4/c1-2-3-4-5-6-7-10-13-22-16-12-9-8-11-15(16)20-19(21(22)25)17(23)14-18(24)26-20/h8-9,11-12,14,23H,2-7,10,13H2,1H3

Standard InChI Key:  ZRHQIHCKSAVIIT-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5172002

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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: 355.43

Molecular Weight (Monoisotopic): 355.1784

AlogP: 4.56

#Rotatable Bonds: 8

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: 3.95

CX LogD: 2.20

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.47

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