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

ID: ALA5174031

Chembl Id: CHEMBL5174031

PubChem CID: 168272987

Max Phase: Preclinical

Molecular Formula: C19H20ClNO4

Molecular Weight: 361.83

Names and Identifiers

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

Standard InChI:  InChI=1S/C19H20ClNO4/c1-2-3-4-5-6-9-21-14-8-7-12(20)10-13(14)18-17(19(21)24)15(22)11-16(23)25-18/h7-8,10-11,22H,2-6,9H2,1H3

Standard InChI Key:  BULRCBUFCQKOCB-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5174031

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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: 361.83

Molecular Weight (Monoisotopic): 361.1081

AlogP: 4.44

#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: 5.24

CX Basic pKa:

CX LogP: 3.67

CX LogD: 1.52

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.52

Np Likeness Score: -0.25

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