EMBL-EBI | Chemical Biology | ChEBI
Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search
We are looking for a new Chemistry curator to join the ChEBI team. Find out more about it here.
CHEBI:759611 - jbi-802
| Formula | HBr.C21H22N4O2 |
| Net Charge | 0 |
| Average Mass | 443.345 |
| Monoisotopic Mass | 442.10044 |
| SMILES | Br.O=C(NO)c1ccc(Cn2cc(CN[C@@H]3C[C@H]3c3ccccc3)cn2)cc1 |
| InChI | InChI=1S/C21H22N4O2.BrH/c26-21(24-27)18-8-6-15(7-9-18)13-25-14-16(12-23-25)11-22-20-10-19(20)17-4-2-1-3-5-17;/h1-9,12,14,19-20,22,27H,10-11,13H2,(H,24,26);1H/t19-,20+;/m0./s1 |
| InChIKey | VYVGGNXALTUECS-CMXBXVFLSA-N |
| Roles Classification |
|---|
| Chemical Role: | Bronsted acid A molecular entity capable of donating a hydron to an acceptor (Brønsted base). |
| Application: | antineoplastic agent A substance that inhibits or prevents the proliferation of neoplasms. |
| ChEBI Ontology |
|---|
| Outgoing Relation(s) |
| jbi-802 (CHEBI:759611) has role antineoplastic agent (CHEBI:35610) |
| jbi-802 (CHEBI:759611) is a benzoic acids (CHEBI:22723) |
| Synonym | Source |
|---|---|
| Jbi-802 | ChEMBL |