6-Fluoro-7-(4-methyl-piperazin-1-yl)-4-oxo-1-(2-pyridin-2-yl-aziridin-1-yl)-1,4-dihydro-quinoline-3-carboxylic acid

ID: ALA36381

Chembl Id: CHEMBL36381

PubChem CID: 44284418

Max Phase: Preclinical

Molecular Formula: C22H22FN5O3

Molecular Weight: 423.45

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3N2CC2c2ccccn2)CC1

Standard InChI:  InChI=1S/C22H22FN5O3/c1-25-6-8-26(9-7-25)19-11-18-14(10-16(19)23)21(29)15(22(30)31)12-27(18)28-13-20(28)17-4-2-3-5-24-17/h2-5,10-12,20H,6-9,13H2,1H3,(H,30,31)

Standard InChI Key:  UVKUBMWXVUNNEX-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA36381

   6-Fluoro-7-(4-methylpiperazin-1-yl)-4-oxo-1-(2-pyridin-2-ylaziridin-1-yl)quinoline-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: 423.45

Molecular Weight (Monoisotopic): 423.1707

AlogP: 1.68

#Rotatable Bonds: 4

Polar Surface Area: 81.68

Molecular Species: ACID

HBA: 7

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 4.67

CX Basic pKa: 6.42

CX LogP: 0.56

CX LogD: -0.23

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.64

Np Likeness Score: -0.90

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