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

ID: ALA37085

Chembl Id: CHEMBL37085

PubChem CID: 44284312

Max Phase: Preclinical

Molecular Formula: C24H22F4N4O3

Molecular Weight: 490.46

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3N2CC2c2cccc(C(F)(F)F)c2)CC1

Standard InChI:  InChI=1S/C24H22F4N4O3/c1-29-5-7-30(8-6-29)20-11-19-16(10-18(20)25)22(33)17(23(34)35)12-31(19)32-13-21(32)14-3-2-4-15(9-14)24(26,27)28/h2-4,9-12,21H,5-8,13H2,1H3,(H,34,35)

Standard InChI Key:  GYBVXZDBKBWSNH-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA37085

   6-Fluoro-7-(4-methylpiperazin-1-yl)-4-oxo-1-[2-[3-(trifluoromethyl)phenyl]aziridin-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: 490.46

Molecular Weight (Monoisotopic): 490.1628

AlogP: 3.30

#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: 5.46

CX Basic pKa: 6.42

CX LogP: 2.50

CX LogD: 1.71

Aromatic Rings: 3

Heavy Atoms: 35

QED Weighted: 0.45

Np Likeness Score: -0.87

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