1-cyclopropyl-6-fluoro-7-(4-(2-(4-(N-(5-methylisoxazol-3-yl)sulfamoyl)phenylamino)-2-oxoethyl)piperazin-1-yl)-4-oxo-1,4-dihydroquinoline-3-carboxylic acid

ID: ALA5085647

PubChem CID: 166634519

Max Phase: Preclinical

Molecular Formula: C29H29FN6O7S

Molecular Weight: 624.65

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1cc(NS(=O)(=O)c2ccc(NC(=O)CN3CCN(c4cc5c(cc4F)c(=O)c(C(=O)O)cn5C4CC4)CC3)cc2)no1

Standard InChI:  InChI=1S/C29H29FN6O7S/c1-17-12-26(32-43-17)33-44(41,42)20-6-2-18(3-7-20)31-27(37)16-34-8-10-35(11-9-34)25-14-24-21(13-23(25)30)28(38)22(29(39)40)15-36(24)19-4-5-19/h2-3,6-7,12-15,19H,4-5,8-11,16H2,1H3,(H,31,37)(H,32,33)(H,39,40)

Standard InChI Key:  VDAVBKVNMOCMPX-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5085647

   ---

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: 624.65

Molecular Weight (Monoisotopic): 624.1802

AlogP: 3.03

#Rotatable Bonds: 9

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: 5.57

CX Basic pKa: 4.63

CX LogP: 2.17

CX LogD: -0.19

Aromatic Rings: 4

Heavy Atoms: 44

QED Weighted: 0.25

Np Likeness Score: -1.85

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