1-cyclopropyl-6-fluoro-4-oxo-7-(4-((4-sulfamoylphenyl)diazenyl)piperazin-1-yl)-1,4-dihydroquinoline-3-carboxylic acid

ID: ALA5092628

PubChem CID: 166636154

Max Phase: Preclinical

Molecular Formula: C23H23FN6O5S

Molecular Weight: 514.54

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  NS(=O)(=O)c1ccc(/N=N/N2CCN(c3cc4c(cc3F)c(=O)c(C(=O)O)cn4C3CC3)CC2)cc1

Standard InChI:  InChI=1S/C23H23FN6O5S/c24-19-11-17-20(30(15-3-4-15)13-18(22(17)31)23(32)33)12-21(19)28-7-9-29(10-8-28)27-26-14-1-5-16(6-2-14)36(25,34)35/h1-2,5-6,11-13,15H,3-4,7-10H2,(H,32,33)(H2,25,34,35)/b27-26+

Standard InChI Key:  ABMLCXHASODBAT-CYYJNZCTSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5092628

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 514.54

Molecular Weight (Monoisotopic): 514.1435

AlogP: 2.64

#Rotatable Bonds: 6

Polar Surface Area: 150.66

Molecular Species: ACID

HBA: 8

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 5.87

CX Basic pKa: ┄

CX LogP: 2.72

CX LogD: 1.18

Aromatic Rings: 3

Heavy Atoms: 36

QED Weighted: 0.48

Np Likeness Score: -1.13

References

1. Ibrahim NM, Fahim SH, Hassan M, Farag AE, Georgey HH..  (2022)  Design and synthesis of ciprofloxacin-sulfonamide hybrids to manipulate ciprofloxacin pharmacological qualities: Potency and side effects.,  228  [PMID:34871841] [10.1016/j.ejmech.2021.114021]

Source

Source(1):

• Scientific Literature