R1L
(2E)-2-{(3R)-3-[4-amino-3-(2-fluoro-4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl}-4-methyl-4-[4-(oxetan-3-yl)piperazin-1-yl]pent-2-enenitrile
Find entries where: R1L
is present as a standalone ligand in 1 entries
as a non-polymer is covalently linked to polymer or other heterogen groups 1 entries
Chemical Component Summary | |
|---|---|
| Name | (2E)-2-{(3R)-3-[4-amino-3-(2-fluoro-4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl}-4-methyl-4-[4-(oxetan-3-yl)piperazin-1-yl]pent-2-enenitrile |
| Synonyms | Rilzabrutinib |
| Identifiers | (~{E})-2-[(3~{R})-3-[4-azanyl-3-(2-fluoranyl-4-phenoxy-phenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]carbonyl-4-methyl-4-[4-(oxetan-3-yl)piperazin-1-yl]pent-2-enenitrile |
| Formula | C36 H40 F N9 O3 |
| Molecular Weight | 665.76 |
| Type | NON-POLYMER |
| Isomeric SMILES | CC(C)(/C=C(\C#N)/C(=O)N1CCC[C@H](C1)n2c3c(c(n2)c4ccc(cc4F)Oc5ccccc5)c(ncn3)N)N6CCN(CC6)C7COC7 |
| InChI | InChI=1S/C36H40FN9O3/c1-36(2,45-15-13-43(14-16-45)26-21-48-22-26)18-24(19-38)35(47)44-12-6-7-25(20-44)46-34-31(33(39)40-23-41-34)32(42-46)29-11-10-28(17-30(29)37)49-27-8-4-3-5-9-27/h3-5,8-11,17-18,23,25-26H,6-7,12-16,20-22H2,1-2H3,(H2,39,40,41)/b24-18+/t25-/m1/s1 |
| InChIKey | LCFFREMLXLZNHE-GBOLQPHISA-N |
Chemical Details | |
|---|---|
| Formal Charge | 0 |
| Atom Count | 89 |
| Chiral Atom Count | 1 |
| Bond Count | 95 |
| Aromatic Bond Count | 22 |
Drug Info: DrugBank
| DrugBank ID | DB17709? |
|---|---|
| Name | Rilzabrutinib |
| Groups | investigational |
| Description | Rilzabrutinib is an oral, reversible covalent inhibitor of Bruton's tyrosine kinase being investigated for the treatment of immune disorders, such as immune thrombocytopenic purpura.[A259073, A259078] |
| Synonyms |
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| CAS number | 1575591-66-0 |
Related Resource References
| Resource Name | Reference |
|---|---|
| Pharos | CHEMBL3702854 |
| PubChem | 73388818 |
| ChEMBL | CHEMBL3702854 |
