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

ID: ALA5076830

PubChem CID: 166626267

Max Phase: Preclinical

Molecular Formula: C26H28FN5O6S

Molecular Weight: 557.60

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(C(=O)Nc1ccc(S(N)(=O)=O)cc1)N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1

Standard InChI:  InChI=1S/C26H28FN5O6S/c1-15(25(34)29-16-2-6-18(7-3-16)39(28,37)38)30-8-10-31(11-9-30)23-13-22-19(12-21(23)27)24(33)20(26(35)36)14-32(22)17-4-5-17/h2-3,6-7,12-15,17H,4-5,8-11H2,1H3,(H,29,34)(H,35,36)(H2,28,37,38)

Standard InChI Key:  NYLIGQXHXGYNAU-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5076830

   ---

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: 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: 5.66

CX Basic pKa: 4.83

CX LogP: 1.66

CX LogD: 0.19

Aromatic Rings: 3

Heavy Atoms: 39

QED Weighted: 0.40

Np Likeness Score: -1.45

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