7-(1,4-Diaza-bicyclo[3.2.2]non-4-yl)-1-ethyl-6,8-difluoro-4-oxo-1,4-dihydro-quinoline-3-carboxylic acid hydrate hydrochloride

ID: ALA1203579

Chembl Id: CHEMBL1203579

PubChem CID: 49861049

Max Phase: Preclinical

Molecular Formula: C19H24ClF2N3O4

Molecular Weight: 377.39

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN4CCC3CC4)c(F)c21.Cl.O

Standard InChI:  InChI=1S/C19H21F2N3O3.ClH.H2O/c1-2-23-10-13(19(26)27)18(25)12-9-14(20)17(15(21)16(12)23)24-8-7-22-5-3-11(24)4-6-22;;/h9-11H,2-8H2,1H3,(H,26,27);1H;1H2

Standard InChI Key:  YFSJMOLXEMVXGV-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: 377.39

Molecular Weight (Monoisotopic): 377.1551

AlogP: 2.28

#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: 5.38

CX Basic pKa: 6.70

CX LogP: 0.55

CX LogD: -0.06

Aromatic Rings: 2

Heavy Atoms: 27

QED Weighted: 0.89

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