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

ID: ALA5090251

PubChem CID: 166632051

Max Phase: Preclinical

Molecular Formula: C31H27FN8O5S

Molecular Weight: 642.67

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(O)c1cn(C2CC2)c2cc(N3CCN(/N=N/c4ccc(S(=O)(=O)Nc5cnc6ccccc6n5)cc4)CC3)c(F)cc2c1=O

Standard InChI:  InChI=1S/C31H27FN8O5S/c32-24-15-22-27(40(20-7-8-20)18-23(30(22)41)31(42)43)16-28(24)38-11-13-39(14-12-38)37-35-19-5-9-21(10-6-19)46(44,45)36-29-17-33-25-3-1-2-4-26(25)34-29/h1-6,9-10,15-18,20H,7-8,11-14H2,(H,34,36)(H,42,43)/b37-35+

Standard InChI Key:  VOILAYLEMJYMGG-MHAUTQJVSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5090251

   ---

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: 642.67

Molecular Weight (Monoisotopic): 642.1809

AlogP: 4.74

#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: 5.68

CX Basic pKa: 0.05

CX LogP: 4.52

CX LogD: 2.18

Aromatic Rings: 5

Heavy Atoms: 46

QED Weighted: 0.23

Np Likeness Score: -1.27

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