7-(2,5-Diaza-bicyclo[2.2.1]hept-2-yl)-1-ethyl-6-fluoro-4-oxo-1,4-dihydro-quinoline-3-carboxylic acid hydrate

ID: ALA347489

Chembl Id: CHEMBL347489

PubChem CID: 14328918

Max Phase: Preclinical

Molecular Formula: C17H18FN3O3

Molecular Weight: 331.35

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3C[C@@H]4C[C@H]3CN4)cc21

Standard InChI:  InChI=1S/C17H18FN3O3/c1-2-20-8-12(17(23)24)16(22)11-4-13(18)15(5-14(11)20)21-7-9-3-10(21)6-19-9/h4-5,8-10,19H,2-3,6-7H2,1H3,(H,23,24)/t9-,10-/m0/s1

Standard InChI Key:  BVMNCVGZGHZACI-UWVGGRQHSA-N

Alternative Forms

1. Parent:

   

   ALA347489

   7-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-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: 331.35

Molecular Weight (Monoisotopic): 331.1332

AlogP: 1.41

#Rotatable Bonds: 3

Polar Surface Area: 74.57

Molecular Species: ZWITTERION

HBA: 5

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 5.52

CX Basic pKa: 9.52

CX LogP: -1.02

CX LogD: -1.01

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.89

Np Likeness Score: -0.56

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