Apomine
Basic information
- CAS
126411-13-0- Standard SMILES
CC(C)OP(=O)(OC(C)C)C(Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)P(=O)(OC(C)C)OC(C)C- InChIKey
YLJOVCWVJCDPLN-UHFFFAOYSA-N- Molecular formula
- C28H52O7P2
- Average molar mass
- 562.7 g/mol
- Monoisotopic mass
- 562.31882799
Overview
Apomine has been used in trials studying the treatment of Osteoporosis and Unspecified Adult Solid Tumor, Protocol Specific.
Names & identifiers
- Preferred name
- Apomine
- IUPAC
- 4-[2,2-bis[di(propan-2-yloxy)phosphoryl]ethyl]-2,6-ditert-butylphenol
- English name
- apomine
- Molecular formula
- C28H52O7P2
- Molecular weight
- 562.66
Names & synonyms
Apomine126411-13-0SR-45023ASR-9223iSR 9223iSKF 99085JQ95208805tetraisopropyl 2-(3,5-di-tert-butyl-4-hydroxyphenyl)ethyl-1,1-biphosphonatePhosphonic acid, (2-(3,5-bis(1,1-dimethylethyl)-4-hydroxyphenyl)ethylidene)bis-, tetrakis(1-methylethyl) esterSR-45023A (Apomine)RefChem:113482tetraisopropyl 2-(3,5-di-tert-butyl-4-hydroxyphenyl)-ethyl-1,1-bisphosphonate
Show more names
F-99085APB-231-A-2Apomine, 10 mM in DMSOPhosphonic acid, P,P'-[2-[3,5-bis(1,1-dimethylethyl)-4-hydroxyphenyl]ethylidene]bis-, P,P,P',P'-tetrakis(1-methylethyl) ester
Tetraisopropyl-2-(3,5-di-tert-butyl-4-hydroxyphenyl)ethylidene-1,1-diphosphonatebis(propan-2-yl) (1-(bis(propan-2-yloxy)phosphoryl)-2-(3,5-di-tert-butyl-4-hydroxyphenyl)ethyl)phosphonate4-[2,2-bis[di(propan-2-yloxy)phosphoryl]ethyl]-2,6-ditert-butylphenolTETRAISOPROPYL 2-(3,5-DI-TERT-BUTYL-4-HYDROXYPHENYL)ETHYL-1,1-DIPHOSPHONATECHEMBL4639024SKF 99085; SR 45023A; SR 9223iSR 45023AAPB-231-A2
Database identifiers
Properties
Computed structural properties
- XLogP
- 7
- Topological polar surface area
- 91.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 14
- Heavy atoms
- 37
- Formal charge
- 0
- Complexity
- 705
Experimental & physicochemical properties
DrugsPharmaceuticals -> Listed in ZINC15
Physicochemical properties
- Melting point
- 102 · 102-104 °C
- Boiling point
- 584.5 · 584.5±50.0 °C(Predicted)
- Density
- 1.066 · 1.066±0.06 g/cm3(Predicted)
- pka
- 12.02 · 12.02±0.40(Predicted)
- form
- Solid
- color
- Off-white to light yellow
- FDA UNII
- 95208805 · JQ95208805
Chemistry & industry
Applications
UsesApomine (SR-45023A) is an antineoplastic agent that inhibits the mevalonate/isoprenoid pathway in cholesterol synthesis. Apomine can accelerate the degradation of 3-hydroxy-3-methylglutaryl-CoA reductase (HMGR). Apomine can also inhibit the growth of various types of cancer cells, including lung cancer, colon cancer, breast cancer, and skin cancer. In addition, Apomine is able to induce apoptosis in tumor cell lines derived from leukemia, colon cancer, liver cancer, ovarian cancer, and breast cancer[1].
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…