1-cyclopropyl-6-fluoro-4-oxo-7-(4-(3-oxo-3-(4-(N-pyrimidin-2-ylsulfamoyl)phenylamino)propyl)piperazin-1-yl)-1,4-dihydroquinoline-3-carboxylic acid

ID: ALA5093987

PubChem CID: 166633817

Max Phase: Preclinical

Molecular Formula: C30H30FN7O6S

Molecular Weight: 635.68

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)Nc2ncccn2)cc1

Standard InChI:  InChI=1S/C30H30FN7O6S/c31-24-16-22-25(38(20-4-5-20)18-23(28(22)40)29(41)42)17-26(24)37-14-12-36(13-15-37)11-8-27(39)34-19-2-6-21(7-3-19)45(43,44)35-30-32-9-1-10-33-30/h1-3,6-7,9-10,16-18,20H,4-5,8,11-15H2,(H,34,39)(H,41,42)(H,32,33,35)

Standard InChI Key:  ZZFHRICRWRKUAY-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5093987

   ---

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: 635.68

Molecular Weight (Monoisotopic): 635.1962

AlogP: 2.92

#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: 5.74

CX Basic pKa: 6.48

CX LogP: 1.07

CX LogD: -0.04

Aromatic Rings: 4

Heavy Atoms: 45

QED Weighted: 0.24

Np Likeness Score: -1.59

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