1-(3-ethoxy-3-oxo-2-(pyridin-2-yl)prop-1-en-1-yl)-6-fluoro-4-oxo-1,4-dihydroquinoline-3-carboxylic acid

ID: ALA5267202

Chembl Id: CHEMBL5267202

Max Phase: Preclinical

Molecular Formula: C20H15FN2O5

Molecular Weight: 382.35

Names and Identifiers

Canonical SMILES:  CCOC(=O)/C(=C\n1cc(C(=O)O)c(=O)c2cc(F)ccc21)c1ccccn1

Standard InChI:  InChI=1S/C20H15FN2O5/c1-2-28-20(27)14(16-5-3-4-8-22-16)10-23-11-15(19(25)26)18(24)13-9-12(21)6-7-17(13)23/h3-11H,2H2,1H3,(H,25,26)/b14-10-

Standard InChI Key:  PSKHGMODYJVXAB-UVTDQMKNSA-N

Alternative Forms

1. Parent:

   

   ALA5267202

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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: 382.35

Molecular Weight (Monoisotopic): 382.0965

AlogP: 2.80

#Rotatable Bonds: 5

Polar Surface Area: 98.49

Molecular Species: ACID

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 5.55

CX Basic pKa: 2.89

CX LogP: 3.02

CX LogD: 1.17

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.54

Np Likeness Score: -0.91

References

1. Fan YL, Cheng XW, Wu JB, Liu M, Zhang FZ, Xu Z, Feng LS..  (2018)  Antiplasmodial and antimalarial activities of quinolone derivatives: An overview.,  146  [PMID:29360043] [10.1016/j.ejmech.2018.01.039]

Source

Source(1):

• Scientific Literature