7-(1,4-Diaza-bicyclo[3.3.1]non-4-yl)-6-fluoro-1-(4-fluoro-phenyl)-4-oxo-1,4-dihydro-quinoline-3-carboxylic acid

ID: ALA160535

Chembl Id: CHEMBL160535

PubChem CID: 15140279

Max Phase: Preclinical

Molecular Formula: C23H21F2N3O3

Molecular Weight: 425.44

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(O)c1cn(-c2ccc(F)cc2)c2cc(N3CCN4CCCC3C4)c(F)cc2c1=O

Standard InChI:  InChI=1S/C23H21F2N3O3/c24-14-3-5-15(6-4-14)28-13-18(23(30)31)22(29)17-10-19(25)21(11-20(17)28)27-9-8-26-7-1-2-16(27)12-26/h3-6,10-11,13,16H,1-2,7-9,12H2,(H,30,31)

Standard InChI Key:  SPUOYUDSUBQWPK-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA160535

   7-(1,4-Diazabicyclo[3.3.1]nonan-4-yl)-6-fluoro-1-(4-fluorophenyl)-4-oxoquinoline-3-carboxylic acid

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 425.44

Molecular Weight (Monoisotopic): 425.1551

AlogP: 3.25

#Rotatable Bonds: 3

Polar Surface Area: 65.78

Molecular Species: ACID

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 5.47

CX Basic pKa: 6.63

CX LogP: 2.49

CX LogD: 1.85

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.70

Np Likeness Score: -0.73

References

1. McGuirk PR, Jefson MR, Mann DD, Elliott NC, Chang P, Cisek EP, Cornell CP, Gootz TD, Haskell SL, Hindahl MS..  (1992)  Synthesis and structure-activity relationships of 7-diazabicycloalkylquinolones, including danofloxacin, a new quinolone antibacterial agent for veterinary medicine.,  35  (4): [PMID:1311762] [10.1021/jm00082a001]

Source

Source(1):

• Scientific Literature