NAV

Volasertib

This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.

Identification

Generic Name
Volasertib
DrugBank Accession Number
DB12062
Background

Volasertib has been used in trials studying the treatment of Leukemia, Neoplasms, Leukemia, Myeloid, Acute, Myelodysplastic Syndromes, and Leukemia, Monocytic, Acute, among others.

Type
Small Molecule
Groups
Investigational
Structure
Similar Structures
Weight
Average: 618.8126
Monoisotopic: 618.400587506
Chemical Formula
C34H50N8O3
Synonyms
  • Volasertib
External IDs
  • BI 6727
  • BI-6727
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Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
USerine/threonine-protein kinase PLK1
inhibitor
Humans
Absorption

Not Available

Volume of distribution

Not Available

Protein binding

Not Available

Metabolism
Not Available
Route of elimination

Not Available

Half-life

Not Available

Clearance

Not Available

Adverse Effects
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Toxicity

Not Available

Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.
DrugInteraction
Integrate drug-drug
interactions in your software
AmbroxolThe risk or severity of methemoglobinemia can be increased when Volasertib is combined with Ambroxol.
ArticaineThe risk or severity of methemoglobinemia can be increased when Volasertib is combined with Articaine.
BenzocaineThe risk or severity of methemoglobinemia can be increased when Volasertib is combined with Benzocaine.
Benzyl alcoholThe risk or severity of methemoglobinemia can be increased when Volasertib is combined with Benzyl alcohol.
BupivacaineThe risk or severity of methemoglobinemia can be increased when Volasertib is combined with Bupivacaine.
Food Interactions
Not Available

Products

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Product Ingredients
IngredientUNIICASInChI Key
Volasertib trihydrochlorideO72812O5MN946161-17-7JFEPFDDQDQBWIL-VCVQLDHKSA-N

Categories

Drug Categories
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as pteridines and derivatives. These are polycyclic aromatic compounds containing a pteridine moiety, which consists of a pyrimidine fused to a pyrazine ring to form pyrimido(4,5-b)pyrazine.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Pteridines and derivatives
Sub Class
Not Available
Direct Parent
Pteridines and derivatives
Alternative Parents
Alpha amino acids and derivatives / Benzamides / Methoxyanilines / Anisoles / Phenoxy compounds / Benzoyl derivatives / Dialkylarylamines / Methoxybenzenes / Alkyl aryl ethers / Aminopyrimidines and derivatives
show 12 more
Substituents
1,4-diazinane / Alkyl aryl ether / Alpha-amino acid or derivatives / Amine / Amino acid or derivatives / Aminopyrimidine / Aniline or substituted anilines / Anisole / Aromatic heteropolycyclic compound / Azacycle
show 32 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
6EM57086EA
CAS number
755038-65-4
InChI Key
SXNJFOWDRLKDSF-STROYTFGSA-N
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
IUPAC Name
4-{[(7R)-7-ethyl-5-methyl-6-oxo-8-(propan-2-yl)-5,6,7,8-tetrahydropteridin-2-yl]amino}-3-methoxy-N-[(1r,4r)-4-[4-(cyclopropylmethyl)piperazin-1-yl]cyclohexyl]benzamide
SMILES
CC[C@H]1N(C(C)C)C2=NC(NC3=CC=C(C=C3OC)C(=O)N[C@H]3CC[C@@H](CC3)N3CCN(CC4CC4)CC3)=NC=C2N(C)C1=O

References

General References
Not Available
PubChem Compound
10461508
PubChem Substance
347828371
ChemSpider
26327706
BindingDB
50402023
ChEMBL
CHEMBL1233528
PDBe Ligand
IBI
Wikipedia
Volasertib
PDB Entries
3fc2 / 5v67 / 5vbr / 7lak / 7lej / 7n7n

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
3CompletedTreatmentAcute Myeloid Leukemia1
2CompletedTreatmentAcute Myeloid Leukemia1
2CompletedTreatmentNeoplasm1
2CompletedTreatmentNon-Small Cell Lung Carcinoma1
2CompletedTreatmentOvarian Neoplasms1

Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage Forms
Not Available
Prices
Not Available
Patents
Not Available

Properties

State
Not Available
Experimental Properties
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.0664 mg/mLALOGPS
logP4.65ALOGPS
logP4.2Chemaxon
logS-4ALOGPS
pKa (Strongest Acidic)12.25Chemaxon
pKa (Strongest Basic)8.7Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count9Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area106.17 Å2Chemaxon
Rotatable Bond Count10Chemaxon
Refractivity178.34 m3·mol-1Chemaxon
Polarizability72.64 Å3Chemaxon
Number of Rings6Chemaxon
Bioavailability1Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleYesChemaxon
Predicted ADMET Features
Not Available

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-014i-0000029000-5132b46c8682f9f4b088
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-014i-0000009000-675da19781c398741c52
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-014i-0000009000-a627e755a41beabfcb5e
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-014i-0010079000-2d437dae32c8723df4c6
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-00xu-0043094000-330fd461ff4c852842b7
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-014j-0101193000-6b66eac1a9eab81bae12
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-246.59023
predicted
DeepCCS 1.0 (2019)
[M+H]+248.57698
predicted
DeepCCS 1.0 (2019)
[M+Na]+254.48952
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Serine/threonine-protein kinase PLK1
Kind
Protein
Organism
Humans
Pharmacological action
Unknown
Actions
Inhibitor
General Function
Protein serine/threonine kinase activity
Specific Function
Serine/threonine-protein kinase that performs several important functions throughout M phase of the cell cycle, including the regulation of centrosome maturation and spindle assembly, the removal o...
Gene Name
PLK1
Uniprot ID
P53350
Uniprot Name
Serine/threonine-protein kinase PLK1
Molecular Weight
68254.03 Da
References
  1. Su S, Chhabra G, Ndiaye MA, Singh CK, Ye T, Huang W, Dewey CN, Setaluri V, Ahmad N: PLK1 and NOTCH Positively Correlate in Melanoma and Their Combined Inhibition Results in Synergistic Modulations of Key Melanoma Pathways. Mol Cancer Ther. 2021 Jan;20(1):161-172. doi: 10.1158/1535-7163.MCT-20-0654. Epub 2020 Nov 11. [Article]

Drug created at October 20, 2016 21:17 / Updated at June 30, 2022 20:59