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CHEBI:138526 - trans-Ned 19
| Formula | C30H31FN4O3 |
| Net Charge | 0 |
| Average Mass | 514.601 |
| Monoisotopic Mass | 514.23802 |
| SMILES | [H][C@]1(c2ccc(OC)c(CN3CCN(c4ccccc4F)CC3)c2)N[C@]([H])(C(=O)O)Cc2c1nc1ccccc21 |
| InChI | InChI=1S/C30H31FN4O3/c1-38-27-11-10-19(16-20(27)18-34-12-14-35(15-13-34)26-9-5-3-7-23(26)31)28-29-22(17-25(33-28)30(36)37)21-6-2-4-8-24(21)32-29/h2-11,16,25,28,32-33H,12-15,17-18H2,1H3,(H,36,37)/t25-,28+/m0/s1 |
| InChIKey | FUHCEERDBRGPQZ-LBNVMWSVSA-N |
| Roles Classification |
|---|
| Chemical Roles: | Bronsted base A molecular entity capable of accepting a hydron from a donor (Brønsted acid). Bronsted acid A molecular entity capable of donating a hydron to an acceptor (Brønsted base). |
| Biological Role: | nicotinic acid adenine dinucleotide phosphate receptor antagonist An antagonist that attaches to and blocks nicotinic acid adenine dinucleotide phosphate receptors. |
| ChEBI Ontology |
|---|
| Outgoing Relation(s) |
| trans-Ned 19 (CHEBI:138526) has role nicotinic acid adenine dinucleotide phosphate receptor antagonist (CHEBI:139180) |
| trans-Ned 19 (CHEBI:138526) is a N-arylpiperazine (CHEBI:46848) |
| trans-Ned 19 (CHEBI:138526) is a monofluorobenzenes (CHEBI:83575) |
| trans-Ned 19 (CHEBI:138526) is a monomethoxybenzene (CHEBI:25235) |
| trans-Ned 19 (CHEBI:138526) is a α-amino acid (CHEBI:33704) |
| trans-Ned 19 (CHEBI:138526) is a β-carbolines (CHEBI:60834) |
| IUPAC Name |
|---|
| (1R,3S)-1-(3-{[4-(2-fluorophenyl)piperazin-1-yl]methyl}-4-methoxyphenyl)-2,3,4,9-tetrahydro-1H-β-carboline-3-carboxylic acid |
| Synonyms | Source |
|---|---|
| Nicotinic acid adenine dinucleotide phosphate antagonist | SUBMITTER |
| NAADP antagonist | SUBMITTER |
| Manual Xrefs | Databases |
|---|---|
| 1427628 | PubChem Compound |
| Registry Numbers | Sources |
|---|---|
| Reaxys:26122229 | Reaxys |
| CAS:1354235-96-3 | Reaxys |
| Citations |
|---|