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

ID: ALA5078898

PubChem CID: 166630403

Max Phase: Preclinical

Molecular Formula: C29H28FN7O6S

Molecular Weight: 621.65

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1

Standard InChI:  InChI=1S/C29H28FN7O6S/c30-23-14-21-24(37(19-4-5-19)16-22(27(21)39)28(40)41)15-25(23)36-12-10-35(11-13-36)17-26(38)33-18-2-6-20(7-3-18)44(42,43)34-29-31-8-1-9-32-29/h1-3,6-9,14-16,19H,4-5,10-13,17H2,(H,33,38)(H,40,41)(H,31,32,34)

Standard InChI Key:  JEFLEWGMWYXSJC-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5078898

   ---

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: 621.65

Molecular Weight (Monoisotopic): 621.1806

AlogP: 2.53

#Rotatable Bonds: 9

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: 5.83

CX Basic pKa: 4.65

CX LogP: 1.81

CX LogD: -0.23

Aromatic Rings: 4

Heavy Atoms: 44

QED Weighted: 0.25

Np Likeness Score: -1.67

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