VOLASERTIB

Search structure
Synonyms:
Status: Phase 3
Entry Type: Small molecule
Molecule Category: UNKNOWN
UNII: 6EM57086EA

Structure
InChI Key SXNJFOWDRLKDSF-STROYTFGSA-N
Smile 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

Action Mechanism of Action Reference
INHIBITOR Serine/threonine-protein kinase PLK1 inhibitor
Primary Target
polo like kinase 1
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Kinase Protein Kinase Other protein kinase group Other protein kinase CAMKK family Other protein kinase Meta subfamily
- - 195-195 - -
Enzyme Kinase Protein Kinase Other protein kinase group Other protein kinase NEK family Other protein kinase Nek1
- - 2965 - -
Enzyme Kinase Protein Kinase Other protein kinase group Other protein kinase PLK family Other protein kinase PLK2
11 5-5 - - -
Enzyme Kinase Protein Kinase Other protein kinase group Other protein kinase PLK family
11 0.82-2.5 900 - 97.7
Enzyme Kinase Protein Kinase Other protein kinase group Other protein kinase WEE family
- 1100-9600 - - -
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase Fak family
- - 601 - -
Enzyme Transferase
- - 286 - -5.691-16.45
Epigenetic regulator Eraser Histone deacetylase HDAC class IIb
- - - - -10.79-2.09
Epigenetic regulator Reader Bromodomain
- 119.8-1070 77-317 - -

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Leukemia, Myeloid, Acute 3 D015470 ClinicalTrials
Neoplasms 2 D009369 ClinicalTrials
Ovarian Neoplasms 2 D010051 ClinicalTrials
Carcinoma, Non-Small-Cell Lung 2 D002289 ClinicalTrials
Myelodysplastic Syndromes 2 D009190 ClinicalTrials
Leukemia, Erythroblastic, Acute 1 D004915 ClinicalTrials
Lymphoma, T-Cell, Peripheral 1 D016411 ClinicalTrials
Leukemia 1 D007938 ClinicalTrials
Leukemia, Monocytic, Acute 1 D007948 ClinicalTrials
Lymphoma 1 D008223 ClinicalTrials
Lymphoma, T-Cell, Cutaneous 1 D016410 ClinicalTrials

Related Entries

Scaffolds

Cross References

Resources Reference
CAS NUMBER 755038-65-4
ChEMBL CHEMBL1233528
DrugBank DB12062
FDA SRS 6EM57086EA
Guide to Pharmacology 7947
PDB IBI
SureChEMBL SCHEMBL738946
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