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

ID: ALA5080786

PubChem CID: 166628796

Max Phase: Preclinical

Molecular Formula: C27H24ClFN8O5S

Molecular Weight: 627.06

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(O)c1cn(C2CC2)c2cc(N3CCN(/N=N/c4ccc(S(=O)(=O)Nc5cncc(Cl)n5)cc4)CC3)c(F)cc2c1=O

Standard InChI:  InChI=1S/C27H24ClFN8O5S/c28-24-13-30-14-25(31-24)33-43(41,42)18-5-1-16(2-6-18)32-34-36-9-7-35(8-10-36)23-12-22-19(11-21(23)29)26(38)20(27(39)40)15-37(22)17-3-4-17/h1-2,5-6,11-15,17H,3-4,7-10H2,(H,31,33)(H,39,40)/b34-32+

Standard InChI Key:  NYUUJNXGSKYSKA-NWBJSICCSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5080786

   ---

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: 627.06

Molecular Weight (Monoisotopic): 626.1263

AlogP: 4.24

#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: 5.62

CX Basic pKa: ┄

CX LogP: 3.58

CX LogD: 1.21

Aromatic Rings: 4

Heavy Atoms: 43

QED Weighted: 0.27

Np Likeness Score: -1.28

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