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

ID: ALA2261211

Chembl Id: CHEMBL2261211

PubChem CID: 76333818

Max Phase: Preclinical

Molecular Formula: C26H28FN3O6

Molecular Weight: 479.51

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1c(N2CCN(C(=O)c3ccccc3)C(C)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12.O

Standard InChI:  InChI=1S/C26H26FN3O5.H2O/c1-15-13-28(10-11-29(15)25(32)16-6-4-3-5-7-16)22-20(27)12-18-21(24(22)35-2)30(17-8-9-17)14-19(23(18)31)26(33)34;/h3-7,12,14-15,17H,8-11,13H2,1-2H3,(H,33,34);1H2

Standard InChI Key:  UCHMQTHBLUAKHY-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: 479.51

Molecular Weight (Monoisotopic): 479.1856

AlogP: 3.53

#Rotatable Bonds: 5

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: 3.28

CX LogD: 1.67

Aromatic Rings: 3

Heavy Atoms: 35

QED Weighted: 0.60

Np Likeness Score: -0.73

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