1-Cyclopropyl-7-(1,4-diaza-bicyclo[3.2.2]non-4-yl)-6-fluoro-4-oxo-1,4-dihydro-quinoline-3-carboxylic acid hydrate hydrochloride

ID: ALA1203580

Chembl Id: CHEMBL1203580

PubChem CID: 49861050

Max Phase: Preclinical

Molecular Formula: C20H25ClFN3O4

Molecular Weight: 371.41

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cl.O.O=C(O)c1cn(C2CC2)c2cc(N3CCN4CCC3CC4)c(F)cc2c1=O

Standard InChI:  InChI=1S/C20H22FN3O3.ClH.H2O/c21-16-9-14-17(24(12-1-2-12)11-15(19(14)25)20(26)27)10-18(16)23-8-7-22-5-3-13(23)4-6-22;;/h9-13H,1-8H2,(H,26,27);1H;1H2

Standard InChI Key:  NEHORRHHUXEYSY-UHFFFAOYSA-N

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: 371.41

Molecular Weight (Monoisotopic): 371.1645

AlogP: 2.46

#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: 5.49

CX Basic pKa: 7.26

CX LogP: 0.10

CX LogD: -0.13

Aromatic Rings: 2

Heavy Atoms: 27

QED Weighted: 0.90

Np Likeness Score: -0.61

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