Basic information
- CAS
18304-79-5- Standard SMILES
C1CN2CN1CN1CCN(C1)C2- InChIKey
ZBFHXDNNFOOFLY-UHFFFAOYSA-N- Molecular formula
- C8H16N4
- Average molar mass
- 168.24 g/mol
- Monoisotopic mass
- 168.13749653
Overview
1,3,6,8-tetraazatricyclo[6.2.1.1(3,6)]dodecane is an azatricycloalkane that is tricyclo[6.2.1.13,6]dodecane in which the four bridgehead CH groups are replaced by nitrogen atoms. It is a small-molecule BAX agonist. It has a role as an antineoplastic agent and an apoptosis inducer. It is a bridged compound, a tetramine and an azatricycloalkane.
Names & identifiers
- Preferred name
- 1,3,6,8-Tetraazatricyclo(6.2.1.13,6)dodecane, stereoisomer
- IUPAC
- 1,3,6,8-tetrazatricyclo[6.2.1.13,6]dodecane
- English name
- 1,3,6,8-tetraazatricyclo[6.2.1.13,6]dodecane, stereoisomer
- Molecular formula
- C8H16N4
- Molecular weight
- 168.24
Names & synonyms
18304-79-5EINECS 242-188-91,3,6,8-Tetraazatricyclo(6.2.1.13,6)dodecane, stereoisomer1,3,6,8-tetraazatricyclo[6.2.1.13,6]dodecane, stereoisomerRefChem:412718242-188-91,3,6,8-tetraazatricyclo[6.2.1.13,6]dodecaneSMBA21,3,6,8-tetraazatricyclo(6.2.1.1(3,6))dodecane1,3,6,8-Tetraazatricyclo(6.2.1.13,6)dodecaneBax agonist 1NSC4436
Show more names
SMBA-2SMBA 2
B5OCI4YVSNNSC-4436281-86-7CHEBI:634871,3,6,8-tetrazatricyclo[6.2.1.13,6]dodecane1,3,6,8-tetraazatricyclo[6.2.1.1(3,6)]dodecane1,3,6,8-Tetraazatricyclo[6.2.1.1~3,6~]dodecaneUNII-B5OCI4YVSN
Database identifiers
- CAS
18304-79-5、281-86-7- PubChem CID
- 87571
- DTXSID
DTXSID8051960- ChEBI
CHEBI:63487- UNII
- B5OCI4YVSN
Properties
Computed structural properties
- XLogP
- 0.1
- Topological polar surface area
- 13 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 0
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 148
Experimental & physicochemical properties
Food Contact Substances
FCS -> FDA Cumulative Estimated Daily Intake (CEDI)
FCS -> FDA Inventory of Food Contact Substances Listed in 21 CFR
Physicochemical properties
- Melting point
- 180 · 180-196 °C
- Boiling point
- 248.4 · 248.4±8.0 °C(Predicted)
- Density
- 1.28 · 1.28±0.1 g/cm3(Predicted)
- pka
- 6.27 · 6.27±0.20(Predicted)
- FDA 21 CFR
- 176.3 · 176.300
- FDA UNII
- 5 OCI4YVSN · B5OCI4YVSN
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Hazard information
Regulatory InformationChemical: 1,3,6,8-Tetraazatricyclo[6.2.1.13,6]dodecane, stereoisomer
Other Safety InformationEvaluation - Chemicals not considered for in depth evaluation - Not commercially active in Australia
Chemistry & industry
Applications
UsesBax agonist 1 (compound SMBA2) is a Bax agonist (Ki=57.2 nM). Bax agonist 1 induces Bax conformational changes by blocking S184 phosphorylation, promoting Bax insertion into the mitochondrial membrane and forming Bax oligomers, which induce cytochrome c release and apoptosis in malignant cancer cells expressing Bax. Bax agonist 1 can be used in lung cancer research[1].
Suppliers3 total
上海陶术生物科技股份有限公司+1-781-999-5354; +1-00000000000 · [email protected]
上海陶术生物科技股份有限公司13564774135 · [email protected]
TargetMol中国（陶术生物）15002134094 · [email protected]
Additional notes
DefinitionChEBI: 1,3,6,8-tetraazatricyclo[6.2.1.1(3,6)]dodecane is an azatricycloalkane that is tricyclo[6.2.1.1(3,6)]dodecane in which the four bridgehead CH groups are replaced by nitrogen atoms. It is a small-molecule BAX agonist. It has a role as an apoptosis inducer and an antineoplastic agent. It is a bridged compound, a tetramine and an azatricycloalkane.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…