1-cyclopropyl-6-fluoro-7-(4-(3-(4-(N-(5-methylisoxazol-3-yl)sulfamoyl)phenylamino)-3-oxopropyl)piperazin-1-yl)-4-oxo-1,4-dihydroquinoline-3-carboxylic acid

ID: ALA5076468

PubChem CID: 166626716

Max Phase: Preclinical

Molecular Formula: C30H31FN6O7S

Molecular Weight: 638.68

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1cc(NS(=O)(=O)c2ccc(NC(=O)CCN3CCN(c4cc5c(cc4F)c(=O)c(C(=O)O)cn5C4CC4)CC3)cc2)no1

Standard InChI:  InChI=1S/C30H31FN6O7S/c1-18-14-27(33-44-18)34-45(42,43)21-6-2-19(3-7-21)32-28(38)8-9-35-10-12-36(13-11-35)26-16-25-22(15-24(26)31)29(39)23(30(40)41)17-37(25)20-4-5-20/h2-3,6-7,14-17,20H,4-5,8-13H2,1H3,(H,32,38)(H,33,34)(H,40,41)

Standard InChI Key:  DFRHRVRXNJHTIM-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5076468

   ---

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: 638.68

Molecular Weight (Monoisotopic): 638.1959

AlogP: 3.42

#Rotatable Bonds: 10

Polar Surface Area: 167.08

Molecular Species: ACID

HBA: 10

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 13

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 5.51

CX Basic pKa: 6.73

CX LogP: 1.27

CX LogD: 0.01

Aromatic Rings: 4

Heavy Atoms: 45

QED Weighted: 0.23

Np Likeness Score: -1.76

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