9-(tert-Butyl)-6-heptyl-4-hydroxy-2H-pyrano[3,2-c]quinoline-2,5(6H)-dione

ID: ALA5194636

Chembl Id: CHEMBL5194636

PubChem CID: 168285029

Max Phase: Preclinical

Molecular Formula: C23H29NO4

Molecular Weight: 383.49

Names and Identifiers

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

Standard InChI:  InChI=1S/C23H29NO4/c1-5-6-7-8-9-12-24-17-11-10-15(23(2,3)4)13-16(17)21-20(22(24)27)18(25)14-19(26)28-21/h10-11,13-14,25H,5-9,12H2,1-4H3

Standard InChI Key:  OZJRGYXQISXSKP-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5194636

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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: 383.49

Molecular Weight (Monoisotopic): 383.2097

AlogP: 5.08

#Rotatable Bonds: 6

Polar Surface Area: 72.44

Molecular Species: ACID

HBA: 5

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 5.83

CX Basic pKa:

CX LogP: 4.61

CX LogD: 3.03

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.48

Np Likeness Score: -0.19

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