6-Heptyl-4-hydroxy-9-methyl-2H-pyrano[3,2-c]quinoline-2,5(6H)-dione

ID: ALA5176811

Chembl Id: CHEMBL5176811

PubChem CID: 168275442

Max Phase: Preclinical

Molecular Formula: C20H23NO4

Molecular Weight: 341.41

Names and Identifiers

Canonical SMILES:  CCCCCCCn1c(=O)c2c(O)cc(=O)oc2c2cc(C)ccc21

Standard InChI:  InChI=1S/C20H23NO4/c1-3-4-5-6-7-10-21-15-9-8-13(2)11-14(15)19-18(20(21)24)16(22)12-17(23)25-19/h8-9,11-12,22H,3-7,10H2,1-2H3

Standard InChI Key:  VYTYQIMRKHLFFU-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5176811

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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: 4.09

#Rotatable Bonds: 6

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: 5.71

CX Basic pKa:

CX LogP: 3.58

CX LogD: 1.89

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.54

Np Likeness Score: -0.12

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