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

ID: ALA3798650

Chembl Id: CHEMBL3798650

PubChem CID: 137224945

Max Phase: Preclinical

Molecular Formula: C25H23ClF2N8O10

Molecular Weight: 668.95

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)c([N+](=O)[O-])c2no[n+]([O-])c2c1O

Standard InChI:  InChI=1S/C19H22F2N4O3.C6HClN4O7/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;7-1-3(9(13)14)2-5(11(17)18-8-2)6(12)4(1)10(15)16/h7-10,23H,3-6,22H2,1-2H3,(H,27,28);12H

Standard InChI Key:  SNAKHFUTOUQYON-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3798650

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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: 668.95

Molecular Weight (Monoisotopic): 668.1194

AlogP:

#Rotatable Bonds:

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HBA:

HBD:

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HBA (Lipinski):

HBD (Lipinski):

#RO5 Violations (Lipinski):

CX Acidic pKa:

CX Basic pKa:

CX LogP:

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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