VOLASERTIB

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Synonyms
Status
Molecule Category Free-form
UNII 6EM57086EA

Structure

InChI Key SXNJFOWDRLKDSF-STROYTFGSA-N
Smiles CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(C(=O)N[C@H]4CC[C@H](N5CCN(CC6CC6)CC5)CC4)cc3OC)nc2N1C(C)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

Physicochemical Descriptors

Property Name Value
Molecular Formula C34H50N8O3
Molecular Weight 618.83
AlogP 4.27
Hydrogen Bond Acceptor 9.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 10.0
Polar Surface Area 106.17
Molecular species BASE
Aromatic Rings 2.0
Heavy Atoms 45.0

Pharmacology

Mechanism of Action Action Reference
Serine/threonine-protein kinase PLK1 inhibitor INHIBITOR PubMed
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Kinase Protein Kinase Other protein kinase group Other protein kinase PLK family
- 0.87-2.36 - - 97.7
Epigenetic regulator Reader Bromodomain
- - 77-317 - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 0.87-602.4 77-317 - 97.7

Related Entries

Cross References

Resources Reference
ChEMBL CHEMBL1233528
DrugBank DB12062
FDA SRS 6EM57086EA
Guide to Pharmacology 7947
PDB IBI
SureChEMBL SCHEMBL738946
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