Ro-406890   Click here for help

GtoPdb Ligand ID: 11048

Synonyms: ceftrazonal | Ro 40-6890 | Ro 406890 | Ro406890
Compound class: Synthetic organic
Comment: Ro-406890 is a broad spectrum cephalosporin antibiotic [4]. We show the structure for the parent molecule. Biological data may have been generated using the sodium salt. It has also been synthesised as the orally absorbable ester Ro 41-3399 (a.k.a. ceftrazonal bopentil) [1].
2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 10
Hydrogen bond donors 3
Rotatable bonds 8
Topological polar surface area 213.11
Molecular weight 438.05
XLogP -2.96
No. Lipinski's rules broken 0
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Canonical SMILES CO/N=C(\c1csc(n1)N)/C(=O)N[C@@H]1C(=O)N2[C@@H]1SCC(=C2C(=O)O)CN=[N+]=[N-]
Isomeric SMILES CO/N=C(\c1csc(n1)N)/C(=O)N[C@@H]1C(=O)N2[C@@H]1SCC(=C2C(=O)O)CN=[N+]=[N-]
InChI InChI=1S/C14H14N8O5S2/c1-27-20-7(6-4-29-14(15)18-6)10(23)19-8-11(24)22-9(13(25)26)5(2-17-21-16)3-28-12(8)22/h4,8,12H,2-3H2,1H3,(H2,15,18)(H,19,23)(H,25,26)/b20-7+/t8-,12-/m1/s1
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
(6R,7R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-(azidomethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
Synonyms Click here for help
ceftrazonal | Ro 40-6890 | Ro 406890 | Ro406890
Database Links Click here for help
Specialist databases
Antibiotic DB Antibiotic DB Database logo 444, 443
Other databases
GtoPdb PubChem SID 405560489
PubChem CID 9577212
Search Google for chemical match using the InChIKey RIBNLVJVYUATJJ-XPPPSQRSSA-N
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UniChem Compound Search for chemical match using the InChIKey RIBNLVJVYUATJJ-XPPPSQRSSA-N
UniChem Connectivity Search for chemical match using the InChIKey RIBNLVJVYUATJJ-XPPPSQRSSA-N