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

ID: ALA2261212

Chembl Id: CHEMBL2261212

PubChem CID: 76326533

Max Phase: Preclinical

Molecular Formula: C27H38FN3O6

Molecular Weight: 501.60

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCCCCCC(=O)N1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2OC)CC1C.O

Standard InChI:  InChI=1S/C27H36FN3O5.H2O/c1-4-5-6-7-8-9-22(32)30-13-12-29(15-17(30)2)24-21(28)14-19-23(26(24)36-3)31(18-10-11-18)16-20(25(19)33)27(34)35;/h14,16-18H,4-13,15H2,1-3H3,(H,34,35);1H2

Standard InChI Key:  UCSYHDJDJBEKEK-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: 501.60

Molecular Weight (Monoisotopic): 501.2639

AlogP: 4.58

#Rotatable Bonds: 10

Polar Surface Area: 92.08

Molecular Species: ACID

HBA: 6

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 5.80

CX Basic pKa:

CX LogP: 4.35

CX LogD: 2.74

Aromatic Rings: 2

Heavy Atoms: 36

QED Weighted: 0.48

Np Likeness Score: -0.46

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