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CHEBI:86325 - BDA-366

ChEBI IDCHEBI:86325
ChEBI NameBDA-366
Stars
DefinitionA member of the class of anthraquinone that is 1,4-diamino-9,10-anthraquinone in which the two amino groups are carrying 3-(diethylamino)-2-hydroxypropyl and (oxiran-2-yl)methyl substituents. It exhibits anti-cancer properties.
Last Modified16 July 2015
SubmitterMargaret Duesbury
DownloadsMolfile
FormulaC24H29N3O4
Net Charge0
Average Mass423.513
Monoisotopic Mass423.21581
SMILESCCN(CC)C[C@@H](O)CNc1ccc(NC[C@H]2CO2)c2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C24H29N3O4/c1-3-27(4-2)13-15(28)11-25-19-9-10-20(26-12-16-14-31-16)22-21(19)23(29)17-7-5-6-8-18(17)24(22)30/h5-10,15-16,25-26,28H,3-4,11-14H2,1-2H3/t15-,16-/m0/s1
InChIKeyJYOOEVFJWLBLKF-HOTGVXAUSA-N
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
Biological Role:
apoptosis inducer  Any substance that induces the process of apoptosis (programmed cell death) in multi-celled organisms.
Application:
antineoplastic agent  A substance that inhibits or prevents the proliferation of neoplasms.
ChEBI Ontology
Outgoing Relation(s)
BDA-366 (CHEBI:86325) has functional parent 9,10-anthraquinone (CHEBI:40448)
BDA-366 (CHEBI:86325) has role antineoplastic agent (CHEBI:35610)
BDA-366 (CHEBI:86325) has role apoptosis inducer (CHEBI:68495)
BDA-366 (CHEBI:86325) is a anthraquinone (CHEBI:22580)
BDA-366 (CHEBI:86325) is a epoxide (CHEBI:32955)
BDA-366 (CHEBI:86325) is a secondary alcohol (CHEBI:35681)
BDA-366 (CHEBI:86325) is a secondary amino compound (CHEBI:50995)
BDA-366 (CHEBI:86325) is a tertiary amino compound (CHEBI:50996)
IUPAC Name 
1-{[(2S)-3-(diethylamino)-2-hydroxypropyl]amino}-4-({[(2S)-oxiran-2-yl]methyl}amino)anthracene-9,10-dione
Citations