6,8-Difluoro-7-(4-methyl-piperazin-1-yl)-4-oxo-1-(2-phenyl-aziridin-1-yl)-1,4-dihydro-quinoline-3-carboxylic acid

ID: ALA34671

Chembl Id: CHEMBL34671

PubChem CID: 44284025

Max Phase: Preclinical

Molecular Formula: C23H22F2N4O3

Molecular Weight: 440.45

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CN1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(N4CC4c4ccccc4)c3c2F)CC1

Standard InChI:  InChI=1S/C23H22F2N4O3/c1-26-7-9-27(10-8-26)21-17(24)11-15-20(19(21)25)29(12-16(22(15)30)23(31)32)28-13-18(28)14-5-3-2-4-6-14/h2-6,11-12,18H,7-10,13H2,1H3,(H,31,32)

Standard InChI Key:  HFMRDDBZZFHXBD-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA34671

   6,8-Difluoro-7-(4-methylpiperazin-1-yl)-4-oxo-1-(2-phenylaziridin-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: 440.45

Molecular Weight (Monoisotopic): 440.1660

AlogP: 2.42

#Rotatable Bonds: 4

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: 5.41

CX Basic pKa: 6.04

CX LogP: 2.15

CX LogD: 1.11

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.63

Np Likeness Score: -0.61

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