1-(7-Aza-bicyclo[4.1.0]hept-7-yl)-6-fluoro-7-(4-methyl-piperazin-1-yl)-4-oxo-1,4-dihydro-quinoline-3-carboxylic acid

ID: ALA36732

Chembl Id: CHEMBL36732

PubChem CID: 44284187

Max Phase: Preclinical

Molecular Formula: C21H25FN4O3

Molecular Weight: 400.45

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3N2C3CCCCC32)CC1

Standard InChI:  InChI=1S/C21H25FN4O3/c1-23-6-8-24(9-7-23)19-11-18-13(10-15(19)22)20(27)14(21(28)29)12-25(18)26-16-4-2-3-5-17(16)26/h10-12,16-17H,2-9H2,1H3,(H,28,29)

Standard InChI Key:  SJZVVPXZCBBHOT-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA36732

   1-(7-Azabicyclo[4.1.0]heptan-7-yl)-6-fluoro-7-(4-methylpiperazin-1-yl)-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: 400.45

Molecular Weight (Monoisotopic): 400.1911

AlogP: 1.85

#Rotatable Bonds: 3

Polar Surface Area: 68.79

Molecular Species: ACID

HBA: 6

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 5.62

CX Basic pKa: 6.45

CX LogP: 1.39

CX LogD: 0.64

Aromatic Rings: 2

Heavy Atoms: 29

QED Weighted: 0.79

Np Likeness Score: -0.57

References

1. Batori S, Timari G, Koczka I, Hermecz I.  (1996)  Synthesis and biological evaluation of N-(1-aziridino)-6-fluoro-quinolone-3-carboxylic acids,  6  (13): [10.1016/S0960-894X(96)00259-4]

Source

Source(1):

• Scientific Literature