1-cyclopropyl-6-fluoro-4-oxo-7-(4-((4-(N-pyrimidin-2-ylsulfamoyl)phenyl)diazenyl)piperazin-1-yl)-1,4-dihydroquinoline-3-carboxylic acid

ID: ALA5072607

PubChem CID: 166630765

Max Phase: Preclinical

Molecular Formula: C27H25FN8O5S

Molecular Weight: 592.61

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(O)c1cn(C2CC2)c2cc(N3CCN(/N=N/c4ccc(S(=O)(=O)Nc5ncccn5)cc4)CC3)c(F)cc2c1=O

Standard InChI:  InChI=1S/C27H25FN8O5S/c28-22-14-20-23(36(18-4-5-18)16-21(25(20)37)26(38)39)15-24(22)34-10-12-35(13-11-34)33-31-17-2-6-19(7-3-17)42(40,41)32-27-29-8-1-9-30-27/h1-3,6-9,14-16,18H,4-5,10-13H2,(H,38,39)(H,29,30,32)/b33-31+

Standard InChI Key:  IYXZPIBXDPHISI-QOSDPKFLSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5072607

   ---

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: 592.61

Molecular Weight (Monoisotopic): 592.1653

AlogP: 3.59

#Rotatable Bonds: 8

Polar Surface Area: 162.45

Molecular Species: ACID

HBA: 10

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 13

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 5.82

CX Basic pKa: ┄

CX LogP: 3.36

CX LogD: 1.30

Aromatic Rings: 4

Heavy Atoms: 42

QED Weighted: 0.29

Np Likeness Score: -1.31

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