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

ID: ALA36711

Chembl Id: CHEMBL36711

PubChem CID: 10343175

Max Phase: Preclinical

Molecular Formula: C23H22F2N4O3

Molecular Weight: 440.45

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3N2CC2c2ccc(F)cc2)CC1

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

Standard InChI Key:  YGILBIXGAHSGPX-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA36711

   6-Fluoro-1-[2-(4-fluorophenyl)aziridin-1-yl]-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: 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: 5.45

CX Basic pKa: 6.42

CX LogP: 1.76

CX LogD: 0.96

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.63

Np Likeness Score: -0.79

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