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CHEBI:133021 - venetoclax
| Formula | C45H50ClN7O7S |
| Net Charge | 0 |
| Average Mass | 868.457 |
| Monoisotopic Mass | 867.31810 |
| SMILES | CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NCC5CCOCC5)c([N+](=O)[O-])c4)c(Oc4cnc5nccc5c4)c3)CC2)=C(c2ccc(Cl)cc2)C1 |
| InChI | InChI=1S/C45H50ClN7O7S/c1-45(2)15-11-33(39(26-45)31-3-5-34(46)6-4-31)29-51-17-19-52(20-18-51)35-7-9-38(42(24-35)60-36-23-32-12-16-47-43(32)49-28-36)44(54)50-61(57,58)37-8-10-40(41(25-37)53(55)56)48-27-30-13-21-59-22-14-30/h3-10,12,16,23-25,28,30,48H,11,13-15,17-22,26-27,29H2,1-2H3,(H,47,49)(H,50,54) |
| InChIKey | LQBVNQSMGBZMKD-UHFFFAOYSA-N |
| Wikipedia |
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| Roles Classification |
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| Chemical Role: | Bronsted base A molecular entity capable of accepting a hydron from a donor (Brønsted acid). |
| Biological Roles: | B-cell lymphoma 2 inhibitor Any inhibitor of B-cell lymphoma 2 protein. immunosuppressive agent An agent that suppresses immune function by one of several mechanisms of action. Classical cytotoxic immunosuppressants act by inhibiting DNA synthesis. Others may act through activation of T-cells or by inhibiting the activation of helper cells. In addition, an immunosuppressive agent is a role played by a compound which is exhibited by a capability to diminish the extent and/or voracity of an immune response. apoptosis inducer Any substance that induces the process of apoptosis (programmed cell death) in multi-celled organisms. anti-HIV agent An antiviral agent that destroys or inhibits the replication of the human immunodeficiency virus. |
| Applications: | antifibrotic agent Any agent which acts to reduce fibrosis. renoprotective agent Any compound that is able to prevent damage to the kidneys. antineoplastic agent A substance that inhibits or prevents the proliferation of neoplasms. immunosuppressive agent An agent that suppresses immune function by one of several mechanisms of action. Classical cytotoxic immunosuppressants act by inhibiting DNA synthesis. Others may act through activation of T-cells or by inhibiting the activation of helper cells. In addition, an immunosuppressive agent is a role played by a compound which is exhibited by a capability to diminish the extent and/or voracity of an immune response. |
| ChEBI Ontology |
|---|
| Outgoing Relation(s) |
| venetoclax (CHEBI:133021) has role anti-HIV agent (CHEBI:64946) |
| venetoclax (CHEBI:133021) has role antifibrotic agent (CHEBI:233423) |
| venetoclax (CHEBI:133021) has role antineoplastic agent (CHEBI:35610) |
| venetoclax (CHEBI:133021) has role apoptosis inducer (CHEBI:68495) |
| venetoclax (CHEBI:133021) has role B-cell lymphoma 2 inhibitor (CHEBI:133022) |
| venetoclax (CHEBI:133021) has role immunosuppressive agent (CHEBI:35705) |
| venetoclax (CHEBI:133021) has role renoprotective agent (CHEBI:231911) |
| venetoclax (CHEBI:133021) is a C-nitro compound (CHEBI:35716) |
| venetoclax (CHEBI:133021) is a N-alkylpiperazine (CHEBI:46845) |
| venetoclax (CHEBI:133021) is a N-arylpiperazine (CHEBI:46848) |
| venetoclax (CHEBI:133021) is a N-sulfonylcarboxamide (CHEBI:90852) |
| venetoclax (CHEBI:133021) is a aromatic ether (CHEBI:35618) |
| venetoclax (CHEBI:133021) is a monochlorobenzenes (CHEBI:83403) |
| venetoclax (CHEBI:133021) is a oxanes (CHEBI:46942) |
| venetoclax (CHEBI:133021) is a pyrrolopyridine (CHEBI:46771) |
| IUPAC Name |
|---|
| 4-{4-[(4'-chloro-5,5-dimethyl[3,4,5,6-tetrahydro[1,1'-biphenyl]]-2-yl)methyl]piperazin-1-yl}-N-(3-nitro-4-{[(oxan-4-yl)methyl]amino}benzene-1-sulfonyl)-2-[(1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]benzamide |
| INN | Source |
|---|---|
| venetoclax | KEGG DRUG |
| Synonyms | Source |
|---|---|
| ABT 199 | ChemIDplus |
| ABT-199 | ChemIDplus |
| ABT199 | ChemIDplus |
| GDC 0199 | ChemIDplus |
| RG-7601 | ChEMBL |
| RG7601 | ChEMBL |
| Brand Names | Source |
|---|---|
| Venclexta | KEGG DRUG |
| Venclyxto | ChEMBL |
| Manual Xrefs | Databases |
|---|---|
| 5133 | DrugCentral |
| D10679 | KEGG DRUG |
| Venetoclax | Wikipedia |
| Registry Numbers | Sources |
|---|---|
| Reaxys:20908256 | Reaxys |
| CAS:1257044-40-8 | KEGG DRUG |
| CAS:1257044-40-8 | ChemIDplus |
| Citations |
|---|