1-cyclopropyl-6-fluoro-4-oxo-7-(4-((5-(2-oxo-2-phenylethylthio)-1,3,4-oxadiazol-2-yl)methyl)piperazin-1-yl)-1,4-dihydroquinoline-3-carboxylic acid

ID: ALA4209112

PubChem CID: 145967061

Max Phase: Preclinical

Molecular Formula: C28H26FN5O5S

Molecular Weight: 563.61

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(CSc1nnc(CN2CCN(c3cc4c(cc3F)c(=O)c(C(=O)O)cn4C3CC3)CC2)o1)c1ccccc1

Standard InChI:  InChI=1S/C28H26FN5O5S/c29-21-12-19-22(34(18-6-7-18)14-20(26(19)36)27(37)38)13-23(21)33-10-8-32(9-11-33)15-25-30-31-28(39-25)40-16-24(35)17-4-2-1-3-5-17/h1-5,12-14,18H,6-11,15-16H2,(H,37,38)

Standard InChI Key:  JHTUKWVELYLRCK-UHFFFAOYSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA4209112

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 563.61

Molecular Weight (Monoisotopic): 563.1639

AlogP: 3.85

#Rotatable Bonds: 9

Polar Surface Area: 121.77

Molecular Species: ACID

HBA: 10

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 5.87

CX Basic pKa: 3.45

CX LogP: 2.95

CX LogD: 1.41

Aromatic Rings: 4

Heavy Atoms: 40

QED Weighted: 0.24

Np Likeness Score: -1.62

References

1. Kassab AE, Gedawy EM..  (2018)  Novel ciprofloxacin hybrids using biology oriented drug synthesis (BIODS) approach: Anticancer activity, effects on cell cycle profile, caspase-3 mediated apoptosis, topoisomerase II inhibition, and antibacterial activity.,  150  [PMID:29547830] [10.1016/j.ejmech.2018.03.026]

Source

Source(1):

• Scientific Literature