Basic information
- CAS
85969-07-9- Standard SMILES
CC(=O)[CH-]C(=O)c1ccccc1.CC(=O)[CH-]C(=O)c1ccccc1.CC[O-].CC[O-].[Ti+4]- InChIKey
HYSIJEPDMLSIQJ-UHFFFAOYSA-N- Molecular formula
- C24H28O6Ti
- Average molar mass
- 460.3 g/mol
- Monoisotopic mass
- 460.1365293
Overview
Budotitane is a titanium metal complex, coordinated with asymmetric beta-diketonate ligands, with antineoplastic activity. Although the exact mechanism of action remains to be elucidated, budotitane potentially binds either to macromolecules via coordinative covalent bonds, or via intercalation between nucleic acids strands by the aromatic ring of the beta-diketonate. In addition, this agent appears to cause cardiac arrhythmias and is toxic to the liver and kidneys at higher doses. The development of budotitane was halted due to the rapid loss of its labile groups under physiological conditions.
Names & identifiers
- Preferred name
- Budotitane
- IUPAC
- ethanolate;bis(1-phenylbutane-1,3-dione);titanium(4+)
Names & synonyms
Budotitano85969-07-9BudotitanumDV05VZD83VDiethoxy-(1-phenyl-1,3-butanedionato)titanium (IV)Titanium, diethoxybis(1-phenyl-1,3-butanedionato-O,O')-, (17alpha,20E)-RefChem:121840DTXCID30157793BudotitaneDTXSID70235302ethanolate;1-phenylbutane-1,3-dione;titanium(4+)Budotitanum [Latin]
Show more names
Budotitano [Spanish]CCRIS 2873UNII-DV05VZD83VTitanium, diethoxybis(1-phenyl-1,3-butanedionato)-Diethoxybis(1-phenyl-1,3-butanedionato-O,O')titaniumNSC620357Titanium, diethoxybis(1-phenyl-1,3-butanedionato-kappaO,kappaO')-NSC-620357
Database identifiers
- CAS
85969-07-9- PubChem CID
- 359472
- DTXSID
DTXSID70235302
Properties
Computed structural properties
- Topological polar surface area
- 114 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 4
- Heavy atoms
- 31
- Formal charge
- 0
- Complexity
- 436
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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