IBI
N-{trans-4-[4-(cyclopropylmethyl)piperazin-1-yl]cyclohexyl}-4-{[(7R)-7-ethyl-5-methyl-8-(1-methylethyl)-6-oxo-5,6,7,8-tetrahydropteridin-2-yl]amino}-3-methoxybenzamide
Find entries where: IBI
is present as a standalone ligand in 6 entries
Chemical Component Summary | |
|---|---|
| Name | N-{trans-4-[4-(cyclopropylmethyl)piperazin-1-yl]cyclohexyl}-4-{[(7R)-7-ethyl-5-methyl-8-(1-methylethyl)-6-oxo-5,6,7,8-tetrahydropteridin-2-yl]amino}-3-methoxybenzamide |
| Synonyms | Volasertib |
| Identifiers | N-[4-[4-(cyclopropylmethyl)piperazin-1-yl]cyclohexyl]-4-[[(7R)-7-ethyl-5-methyl-6-oxo-8-propan-2-yl-7H-pteridin-2-yl]amino]-3-methoxy-benzamide |
| Formula | C34 H50 N8 O3 |
| Molecular Weight | 618.813 |
| Type | NON-POLYMER |
| Isomeric SMILES | CC[C@@H]1C(=O)N(c2cnc(nc2N1C(C)C)Nc3ccc(cc3OC)C(=O)NC4CCC(CC4)N5CCN(CC5)CC6CC6)C |
| InChI | InChI=1S/C34H50N8O3/c1-6-28-33(44)39(4)29-20-35-34(38-31(29)42(28)22(2)3)37-27-14-9-24(19-30(27)45-5)32(43)36-25-10-12-26(13-11-25)41-17-15-40(16-18-41)21-23-7-8-23/h9,14,19-20,22-23,25-26,28H,6-8,10-13,15-18,21H2,1-5H3,(H,36,43)(H,35,37,38)/t25-,26-,28-/m1/s1 |
| InChIKey | SXNJFOWDRLKDSF-STROYTFGSA-N |
Chemical Details | |
|---|---|
| Formal Charge | 0 |
| Atom Count | 95 |
| Chiral Atom Count | 1 |
| Bond Count | 100 |
| Aromatic Bond Count | 12 |
Drug Info: DrugBank
| DrugBank ID | DB12062? |
|---|---|
| Name | Volasertib |
| Groups | investigational |
| Description | Volasertib has been used in trials studying the treatment of Leukemia, Neoplasms, Leukemia, Myeloid, Acute, Myelodysplastic Syndromes, and Leukemia, Monocytic, Acute, among others. |
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| CAS number | 755038-65-4 |
Drug Targets
| Name | Target Sequence | Pharmacological Action | Actions |
|---|---|---|---|
| Serine/threonine-protein kinase PLK1 | MSAAVTAGKLARAPADPGKAGVPGVAAPGAPAAAPPAKEIPEVLVDPRSR... | unknown | inhibitor |
Drug Info/Drug Targets: DrugBank 3.0: a comprehensive resource for 'omics' research on drugs. Knox C, Law V, Jewison
T, Liu P, Ly S, Frolkis A, Pon A, Banco K, Mak C, Neveu V, Djoumbou Y, Eisner R, Guo AC, Wishart DS.
Nucleic Acids Res. 2011 Jan; 39 (Database issue):D1035-41. | PMID:21059682
