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

ID: ALA5202321

Chembl Id: CHEMBL5202321

PubChem CID: 168292435

Max Phase: Preclinical

Molecular Formula: C18H19NO4

Molecular Weight: 313.35

Names and Identifiers

Canonical SMILES:  CCCCCCn1c(=O)c2c(O)cc(=O)oc2c2ccccc21

Standard InChI:  InChI=1S/C18H19NO4/c1-2-3-4-7-10-19-13-9-6-5-8-12(13)17-16(18(19)22)14(20)11-15(21)23-17/h5-6,8-9,11,20H,2-4,7,10H2,1H3

Standard InChI Key:  LJWQPGWDALPAGK-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5202321

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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: 313.35

Molecular Weight (Monoisotopic): 313.1314

AlogP: 3.39

#Rotatable Bonds: 5

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: 2.62

CX LogD: 0.86

Aromatic Rings: 3

Heavy Atoms: 23

QED Weighted: 0.58

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