1-(2-carboxy-2-(pyridin-3-yl)vinyl)-6-fluoro-4-oxo-1,4-dihydroquinoline-3-carboxylic acid

ID: ALA5266139

Chembl Id: CHEMBL5266139

Max Phase: Preclinical

Molecular Formula: C18H11FN2O5

Molecular Weight: 354.29

Names and Identifiers

Canonical SMILES:  O=C(O)/C(=C\n1cc(C(=O)O)c(=O)c2cc(F)ccc21)c1cccnc1

Standard InChI:  InChI=1S/C18H11FN2O5/c19-11-3-4-15-12(6-11)16(22)14(18(25)26)9-21(15)8-13(17(23)24)10-2-1-5-20-7-10/h1-9H,(H,23,24)(H,25,26)/b13-8-

Standard InChI Key:  KYVNXNWSVDKNCG-JYRVWZFOSA-N

Alternative Forms

1. Parent:

   

   ALA5266139

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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: 354.29

Molecular Weight (Monoisotopic): 354.0652

AlogP: 2.32

#Rotatable Bonds: 4

Polar Surface Area: 109.49

Molecular Species: ACID

HBA: 5

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 2.98

CX Basic pKa: 4.67

CX LogP: 0.83

CX LogD: -3.24

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.70

Np Likeness Score: -0.73

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