ID: ALA1256815

Max Phase: Phase

First Approval: 2011

Molecular Formula: C21H21FN4O3

Molecular Weight: 396.42

Molecule Type: Small molecule

Representations

Synonyms (1): Veraflox
Synonyms from Alternative Forms(1):

Trade Names(1): Veraflox

Canonical SMILES:  N#Cc1c(N2C[C@@H]3CCCN[C@@H]3C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12

Standard InChI:  InChI=1S/C21H21FN4O3/c22-16-6-13-18(26(12-3-4-12)9-15(20(13)27)21(28)29)14(7-23)19(16)25-8-11-2-1-5-24-17(11)10-25/h6,9,11-12,17,24H,1-5,8,10H2,(H,28,29)/t11-,17+/m0/s1

Standard InChI Key:  LZLXHGFNOWILIY-APPDUMDISA-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: Yes

Availability: No

Prodrug: No

Properties

Molecular Weight: 396.42

Molecular Weight (Monoisotopic): 396.1598

AlogP: 2.23

#Rotatable Bonds: 3

Polar Surface Area: 98.36

Molecular Species: ZWITTERION

HBA: 6

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 4.33

CX Basic pKa: 9.40

CX LogP: -0.49

CX LogD: -0.49

Aromatic Rings: 2

Heavy Atoms: 29

QED Weighted: 0.83

Np Likeness Score: -0.33

References

1. Stephan B, Greife HA, Pridmore A, Silley P..  (2008)  Activity of pradofloxacin against Porphyromonas and Prevotella spp. Implicated in periodontal disease in dogs: susceptibility test data from a European multicenter study.,  52  (6): [PMID:18411326] [10.1128/aac.00019-08]

2. USP Dictionary of USAN and International Names (2010 edition) and USAN registrations 2007-date, 

3. European Medicines Agency, 

Source

Source(3):

• Scientific Literature
• USP Dictionary of USAN and International Drug Names
• European Medicines Agency