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

ID: ALA5277791

Chembl Id: CHEMBL5277791

Max Phase: Preclinical

Molecular Formula: C22H19FN2O5

Molecular Weight: 410.40

Names and Identifiers

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

Standard InChI:  InChI=1S/C22H19FN2O5/c1-3-29-21(27)16(18-7-5-6-10-24-18)12-25-13-17(22(28)30-4-2)20(26)15-11-14(23)8-9-19(15)25/h5-13H,3-4H2,1-2H3/b16-12-

Standard InChI Key:  FTISNWILQDRWIF-VBKFSLOCSA-N

Alternative Forms

1. Parent:

   

   ALA5277791

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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: 410.40

Molecular Weight (Monoisotopic): 410.1278

AlogP: 3.27

#Rotatable Bonds: 6

Polar Surface Area: 87.49

Molecular Species: NEUTRAL

HBA: 7

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 2.89

CX LogP: 3.75

CX LogD: 3.75

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.46

Np Likeness Score: -1.01

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