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

ID: ALA5075535

PubChem CID: 166626426

Max Phase: Preclinical

Molecular Formula: C30H29ClFN7O6S

Molecular Weight: 670.12

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(CCN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1)Nc1ccc(S(=O)(=O)Nc2cncc(Cl)n2)cc1

Standard InChI:  InChI=1S/C30H29ClFN7O6S/c31-26-15-33-16-27(35-26)36-46(44,45)20-5-1-18(2-6-20)34-28(40)7-8-37-9-11-38(12-10-37)25-14-24-21(13-23(25)32)29(41)22(30(42)43)17-39(24)19-3-4-19/h1-2,5-6,13-17,19H,3-4,7-12H2,(H,34,40)(H,35,36)(H,42,43)

Standard InChI Key:  NCIFTFPQZBACJB-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5075535

   ---

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: 670.12

Molecular Weight (Monoisotopic): 669.1573

AlogP: 3.57

#Rotatable Bonds: 10

Polar Surface Area: 166.83

Molecular Species: ACID

HBA: 10

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 13

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 5.59

CX Basic pKa: 6.77

CX LogP: 1.15

CX LogD: -0.12

Aromatic Rings: 4

Heavy Atoms: 46

QED Weighted: 0.23

Np Likeness Score: -1.56

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