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

ID: ALA37517

Chembl Id: CHEMBL37517

PubChem CID: 44284198

Max Phase: Preclinical

Molecular Formula: C22H21F2N5O3

Molecular Weight: 441.44

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CN1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(N4CC4c4ccccn4)c3c2F)CC1

Standard InChI:  InChI=1S/C22H21F2N5O3/c1-26-6-8-27(9-7-26)20-15(23)10-13-19(18(20)24)29(11-14(21(13)30)22(31)32)28-12-17(28)16-4-2-3-5-25-16/h2-5,10-11,17H,6-9,12H2,1H3,(H,31,32)

Standard InChI Key:  IYWKETRMPNHRCE-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA37517

   6,8-Difluoro-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: 441.44

Molecular Weight (Monoisotopic): 441.1612

AlogP: 1.82

#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: 5.36

CX Basic pKa: 5.98

CX LogP: 0.98

CX LogD: -0.08

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.62

Np Likeness Score: -0.81

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