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

ID: ALA36885

Chembl Id: CHEMBL36885

PubChem CID: 44284012

Max Phase: Preclinical

Molecular Formula: C24H21F5N4O3

Molecular Weight: 508.45

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CN1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(N4CC4c4cccc(C(F)(F)F)c4)c3c2F)CC1

Standard InChI:  InChI=1S/C24H21F5N4O3/c1-30-5-7-31(8-6-30)21-17(25)10-15-20(19(21)26)33(11-16(22(15)34)23(35)36)32-12-18(32)13-3-2-4-14(9-13)24(27,28)29/h2-4,9-11,18H,5-8,12H2,1H3,(H,35,36)

Standard InChI Key:  YCVWRCYZBNMELG-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA36885

   6,8-Difluoro-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: 508.45

Molecular Weight (Monoisotopic): 508.1534

AlogP: 3.44

#Rotatable Bonds: 4

Polar Surface Area: 68.79

Molecular Species: ACID

HBA: 6

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 5.32

CX Basic pKa: 5.98

CX LogP: 2.93

CX LogD: 1.86

Aromatic Rings: 3

Heavy Atoms: 36

QED Weighted: 0.43

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