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

ID: ALA5191888

Chembl Id: CHEMBL5191888

PubChem CID: 168284546

Max Phase: Preclinical

Molecular Formula: C20H23NO4

Molecular Weight: 341.41

Names and Identifiers

Canonical SMILES:  CCCCCCCCn1c(=O)c2c(O)cc(=O)oc2c2ccccc21

Standard InChI:  InChI=1S/C20H23NO4/c1-2-3-4-5-6-9-12-21-15-11-8-7-10-14(15)19-18(20(21)24)16(22)13-17(23)25-19/h7-8,10-11,13,22H,2-6,9,12H2,1H3

Standard InChI Key:  LZQURCZSEOMUCK-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5191888

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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: 341.41

Molecular Weight (Monoisotopic): 341.1627

AlogP: 4.17

#Rotatable Bonds: 7

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: 3.51

CX LogD: 1.75

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.52

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