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CHEBI:131152 - GSK-J1
| Formula | C22H23N5O2 |
| Net Charge | 0 |
| Average Mass | 389.459 |
| Monoisotopic Mass | 389.18517 |
| SMILES | O=C(O)CCNc1cc(N2CCc3ccccc3CC2)nc(-c2ccccn2)n1 |
| InChI | InChI=1S/C22H23N5O2/c28-21(29)8-12-24-19-15-20(26-22(25-19)18-7-3-4-11-23-18)27-13-9-16-5-1-2-6-17(16)10-14-27/h1-7,11,15H,8-10,12-14H2,(H,28,29)(H,24,25,26) |
| InChIKey | AVZCPICCWKMZDT-UHFFFAOYSA-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: | EC 1.14.11.68 ([histone H3]-trimethyl-L-lysine(27) demethylase) inhibitor An EC 1.14.11.* (oxidoreductase acting on paired donors, 2-oxoglutarate as one donor, incorporating 1 atom each of oxygen into both donors) inhibitor that interferes with the action of [histone H3]-trimethyl-L-lysine27 demethylase (EC 1.14.11.68). |
| Application: | antineoplastic agent A substance that inhibits or prevents the proliferation of neoplasms. |
| ChEBI Ontology |
|---|
| Outgoing Relation(s) |
| GSK-J1 (CHEBI:131152) has role antineoplastic agent (CHEBI:35610) |
| GSK-J1 (CHEBI:131152) has role EC 1.14.11.68 ([histone H3]-trimethyl-L-lysine27 demethylase) inhibitor (CHEBI:233404) |
| GSK-J1 (CHEBI:131152) is a aminopyrimidine (CHEBI:38338) |
| GSK-J1 (CHEBI:131152) is a benzazepine (CHEBI:35676) |
| GSK-J1 (CHEBI:131152) is a monocarboxylic acid (CHEBI:25384) |
| GSK-J1 (CHEBI:131152) is a pyridines (CHEBI:26421) |
| GSK-J1 (CHEBI:131152) is a secondary amino compound (CHEBI:50995) |
| GSK-J1 (CHEBI:131152) is a tertiary amino compound (CHEBI:50996) |
| Incoming Relation(s) |
| GSK-J4 (CHEBI:95077) has functional parent GSK-J1 (CHEBI:131152) |
| IUPAC Name |
|---|
| N-[2-(pyridin-2-yl)-6-(1,2,4,5-tetrahydro-3H-3-benzazepin-3-yl)pyrimidin-4-yl]-β-alanine |
| Synonyms | Source |
|---|---|
| 3-[[2-(2-pyridinyl)-6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)-4-pyrimidinyl]amino]propanoic acid | ChEBI |
| GSK J1 | ChEBI |
| GSKJ1 | ChEBI |
| 3-[[2-pyridin-2-yl-6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidin-4-yl]amino]propanoic acid | PDBeChem |
| Citations |
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