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

ID: ALA38116

Chembl Id: CHEMBL38116

PubChem CID: 10002340

Max Phase: Preclinical

Molecular Formula: C23H23FN4O3

Molecular Weight: 422.46

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3N2CC2c2ccccc2)CC1

Standard InChI:  InChI=1S/C23H23FN4O3/c1-25-7-9-26(10-8-25)20-12-19-16(11-18(20)24)22(29)17(23(30)31)13-27(19)28-14-21(28)15-5-3-2-4-6-15/h2-6,11-13,21H,7-10,14H2,1H3,(H,30,31)

Standard InChI Key:  QLXDWEQFRPEVDV-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA38116

   6-Fluoro-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: 422.46

Molecular Weight (Monoisotopic): 422.1754

AlogP: 2.28

#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: 5.59

CX Basic pKa: 6.44

CX LogP: 1.74

CX LogD: 0.98

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.65

Np Likeness Score: -0.69

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