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

ID: ALA5092701

PubChem CID: 166632128

Max Phase: Preclinical

Molecular Formula: C26H28FN5O6S

Molecular Weight: 557.60

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  NS(=O)(=O)c1ccc(NC(=O)CCN2CCN(c3cc4c(cc3F)c(=O)c(C(=O)O)cn4C3CC3)CC2)cc1

Standard InChI:  InChI=1S/C26H28FN5O6S/c27-21-13-19-22(32(17-3-4-17)15-20(25(19)34)26(35)36)14-23(21)31-11-9-30(10-12-31)8-7-24(33)29-16-1-5-18(6-2-16)39(28,37)38/h1-2,5-6,13-15,17H,3-4,7-12H2,(H,29,33)(H,35,36)(H2,28,37,38)

Standard InChI Key:  DLXOHRWBSQWBAJ-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5092701

   ---

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: 557.60

Molecular Weight (Monoisotopic): 557.1744

AlogP: 1.97

#Rotatable Bonds: 8

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: 5.52

CX Basic pKa: 6.60

CX LogP: 0.47

CX LogD: -0.19

Aromatic Rings: 3

Heavy Atoms: 39

QED Weighted: 0.38

Np Likeness Score: -1.49

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