7-(4-acetyl-3-methylpiperazin-1-yl)-1-cyclopropyl-6-fluoro-8-methoxy-4-oxo-1,4-dihydroquinoline-3-carboxylic acid sesquihydrate

ID: ALA2261213

Chembl Id: CHEMBL2261213

PubChem CID: 76319329

Max Phase: Preclinical

Molecular Formula: C21H26FN3O6

Molecular Weight: 417.44

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1c(N2CCN(C(C)=O)C(C)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12.O

Standard InChI:  InChI=1S/C21H24FN3O5.H2O/c1-11-9-23(6-7-24(11)12(2)26)18-16(22)8-14-17(20(18)30-3)25(13-4-5-13)10-15(19(14)27)21(28)29;/h8,10-11,13H,4-7,9H2,1-3H3,(H,28,29);1H2

Standard InChI Key:  UDUIIGGXWSAVIW-UHFFFAOYSA-N

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: 417.44

Molecular Weight (Monoisotopic): 417.1700

AlogP: 2.24

#Rotatable Bonds: 4

Polar Surface Area: 92.08

Molecular Species: ACID

HBA: 6

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 5.80

CX Basic pKa:

CX LogP: 1.42

CX LogD: -0.19

Aromatic Rings: 2

Heavy Atoms: 30

QED Weighted: 0.82

Np Likeness Score: -0.45

References

1. Sultana N, Naz A, Khan B, Arayne MS, Mesaik MA.  (2010)  Synthesis, characterization, antibacterial, antifungal, and immunomodulating activities of gatifloxacin derivatives,  19  (9): [10.1007/s00044-009-9264-y]

Source

Source(1):

• Scientific Literature