4-(5-amino-3-carboxy-1-cyclopropyl-6,8-difluoro-4-oxo-1,4-dihydroquinolin-7-yl)-2,6-dimethylpiperazin-1-ium 6-chloro-5-nitro-4-oxidobenzofuroxan

ID: ALA3799268

Chembl Id: CHEMBL3799268

PubChem CID: 137224942

Max Phase: Preclinical

Molecular Formula: C25H24ClF2N7O8

Molecular Weight: 623.96

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC1CN(c2c(F)c(N)c3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)CC(C)N1.O=[N+]([O-])c1c(Cl)cc2c(no[n+]2[O-])c1O

Standard InChI:  InChI=1S/C19H22F2N4O3.C6H2ClN3O5/c1-8-5-24(6-9(2)23-8)17-13(20)15(22)12-16(14(17)21)25(10-3-4-10)7-11(18(12)26)19(27)28;7-2-1-3-4(8-15-10(3)14)6(11)5(2)9(12)13/h7-10,23H,3-6,22H2,1-2H3,(H,27,28);1,11H

Standard InChI Key:  JELFNMMRFMRRNT-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3799268

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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: 623.96

Molecular Weight (Monoisotopic): 623.1343

AlogP:

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#RO5 Violations (Lipinski):

CX Acidic pKa:

CX Basic pKa:

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References

1. Chugunova E, Akylbekov N, Bulatova A, Gavrilov N, Voloshina A, Kulik N, Zobov V, Dobrynin A, Syakaev V, Burilov A..  (2016)  Synthesis and biological evaluation of novel structural hybrids of benzofuroxan derivatives and fluoroquinolones.,  116  [PMID:27061980] [10.1016/j.ejmech.2016.03.086]

Source

Source(1):

• Scientific Literature