Ocaphane
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Basic information
- CAS
3734-80-3- Standard SMILES
N[C@@H](Cc1ccccc1CN(CCCl)CCCl)C(=O)O- InChIKey
IKQQYIXDSFFRTE-ZDUSSCGKSA-N- Molecular formula
- C14H20Cl2N2O2
- Average molar mass
- 319.2 g/mol
- Monoisotopic mass
- 318.09018324
Overview
RN given refers to parent cpd; structure
Names & identifiers
- Preferred name
- Ocaphane
- IUPAC
- (2S)-2-amino-3-[2-[bis(2-chloroethyl)aminomethyl]phenyl]propanoic acid
- English name
- o-Bis(2-chloroethyl)aminomethylphenylalanine hydrochloride
- Molecular formula
- C14H20Cl2N2O2
- Molecular weight
- 319.23
Names & synonyms
Ocaphane3734-80-3o-(Bis-(2-chloroethyl)-aminomethyl)phenylalanineRefChem:9280912-{[bis(2-chloroethyl)amino]methyl}-l-phenylalanine(2S)-2-amino-3-[2-[bis(2-chloroethyl)aminomethyl]phenyl]propanoic acidCHEMBL444812DTXSID00958456(S)-2-amino-3-(2-((bis(2-chloroethyl)amino)methyl)phenyl)propanoic acid2-{[bis(2-chloroethyl)amino]methyl}phenylalaninePhenylalanine, 2-[[bis(2-chloroethyl)amino]methyl]-o-Bis(2-chloroethyl)aminomethylphenylalanine hydrochloride
Database identifiers
- CAS
3734-80-3- PubChem CID
- 165154
- DTXSID
DTXSID00958456- ChEMBL
CHEMBL444812
Properties
Computed structural propertiesFilling in
- XLogP
- -0.4
- Topological polar surface area
- 66.6 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 9
- Heavy atoms
- 20
- Formal charge
- 0
- Complexity
- 286
Physicochemical properties
- Boiling point
- 394.6 · 394.6±42.0 °C(Predicted)
- Density
- 1.277 · 1.277±0.06 g/cm3(Predicted)
- pka
- 2.16 · 2.16±0.10(Predicted)
Chemistry & industry
Applications
DescriptionOcaphane is a strong antitumor agent used on a number of animal tumors such as Brown-Pearce carcinoma. In clinical trials, it was found to be effective in treating patients with malignant pleural effusion and cancer of the head and neck. However, it was fairly toxic to hemopoietic organs.
UsesOcaphane (free acid) is an antitumor agent that inhibits tumor growth in the Ehrlich tumor mouse model[1].
Related reactions
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Compound notes
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