7-(6-amino-5-cyanopyridin-3-yl)-1-cyclopropyl-6-fluoro-8-methyl-4-oxo-1,4-dihydroquinoline-3-carboxylic acid

ID: ALA5271958

Chembl Id: CHEMBL5271958

Max Phase: Preclinical

Molecular Formula: C20H15FN4O3

Molecular Weight: 378.36

Names and Identifiers

Canonical SMILES:  Cc1c(-c2cnc(N)c(C#N)c2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12

Standard InChI:  InChI=1S/C20H15FN4O3/c1-9-16(11-4-10(6-22)19(23)24-7-11)15(21)5-13-17(9)25(12-2-3-12)8-14(18(13)26)20(27)28/h4-5,7-8,12H,2-3H2,1H3,(H2,23,24)(H,27,28)

Standard InChI Key:  DTSKYQBTFHFYAZ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5271958

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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: 378.36

Molecular Weight (Monoisotopic): 378.1128

AlogP: 3.00

#Rotatable Bonds: 3

Polar Surface Area: 122.00

Molecular Species: ACID

HBA: 6

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 5.92

CX Basic pKa: 2.56

CX LogP: 2.55

CX LogD: 1.05

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.72

Np Likeness Score: -0.64

References

1. Jia Y, Zhao L..  (2021)  The antibacterial activity of fluoroquinolone derivatives: An update (2018-2021).,  224  [PMID:34365130] [10.1016/j.ejmech.2021.113741]

Source

Source(1):

• Scientific Literature