7-(1,4-Diaza-bicyclo[3.3.1]non-4-yl)-1-ethyl-6-fluoro-4-oxo-1,4-dihydro-quinoline-3-carboxylic acid hydrate; CH3SO3H

ID: ALA155792

Chembl Id: CHEMBL155792

PubChem CID: 15140277

Max Phase: Preclinical

Molecular Formula: C19H22FN3O3

Molecular Weight: 359.40

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN4CCCC3C4)cc21

Standard InChI:  InChI=1S/C19H22FN3O3/c1-2-22-11-14(19(25)26)18(24)13-8-15(20)17(9-16(13)22)23-7-6-21-5-3-4-12(23)10-21/h8-9,11-12H,2-7,10H2,1H3,(H,25,26)

Standard InChI Key:  AAWPEBWRUYSNEA-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA155792

   7-(1,4-Diazabicyclo[3.3.1]nonan-4-yl)-1-ethyl-6-fluoro-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: 359.40

Molecular Weight (Monoisotopic): 359.1645

AlogP: 2.14

#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: 6.65

CX LogP: 0.99

CX LogD: 0.36

Aromatic Rings: 2

Heavy Atoms: 26

QED Weighted: 0.91

Np Likeness Score: -0.69

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