1-cyclopropyl-6-fluoro-4-oxo-7-(4-(2-oxo-2-(4-sulfamoylphenylamino)ethyl)piperazin-1-yl)-1,4-dihydroquinoline-3-carboxylic acid

ID: ALA5089465

PubChem CID: 166634333

Max Phase: Preclinical

Molecular Formula: C25H26FN5O6S

Molecular Weight: 543.58

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  NS(=O)(=O)c1ccc(NC(=O)CN2CCN(c3cc4c(cc3F)c(=O)c(C(=O)O)cn4C3CC3)CC2)cc1

Standard InChI:  InChI=1S/C25H26FN5O6S/c26-20-11-18-21(31(16-3-4-16)13-19(24(18)33)25(34)35)12-22(20)30-9-7-29(8-10-30)14-23(32)28-15-1-5-17(6-2-15)38(27,36)37/h1-2,5-6,11-13,16H,3-4,7-10,14H2,(H,28,32)(H,34,35)(H2,27,36,37)

Standard InChI Key:  SIEFLMWMMGPMBL-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5089465

   ---

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: 543.58

Molecular Weight (Monoisotopic): 543.1588

AlogP: 1.58

#Rotatable Bonds: 7

Polar Surface Area: 155.04

Molecular Species: ACID

HBA: 8

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 5.62

CX Basic pKa: 4.63

CX LogP: 1.18

CX LogD: -0.38

Aromatic Rings: 3

Heavy Atoms: 38

QED Weighted: 0.41

Np Likeness Score: -1.59

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