3-(3-(ethoxycarbonyl)-6-fluoro-4-oxoquinolin-1(4H)-yl)-2-(pyridin-3-yl)acrylic acid

ID: ALA5267481

Chembl Id: CHEMBL5267481

Max Phase: Preclinical

Molecular Formula: C20H15FN2O5

Molecular Weight: 382.35

Names and Identifiers

Canonical SMILES:  CCOC(=O)c1cn(/C=C(\C(=O)O)c2cccnc2)c2ccc(F)cc2c1=O

Standard InChI:  InChI=1S/C20H15FN2O5/c1-2-28-20(27)16-11-23(17-6-5-13(21)8-14(17)18(16)24)10-15(19(25)26)12-4-3-7-22-9-12/h3-11H,2H2,1H3,(H,25,26)/b15-10-

Standard InChI Key:  HGGUSYYDDYTUGY-GDNBJRDFSA-N

Alternative Forms

1. Parent:

   

   ALA5267481

   ---

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: 3.02

CX Basic pKa: 4.73

CX LogP: 1.59

CX LogD: -0.65

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.54

Np Likeness Score: -0.85

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