Volasertib

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

Identification

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Name
Volasertib
Accession Number
DB12062
Type
Small Molecule
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.

Structure
Thumb
Synonyms
Not Available
External IDs
BI-6727
Categories
UNII
6EM57086EA
CAS number
755038-65-4
Weight
Average: 618.8126
Monoisotopic: 618.400587506
Chemical Formula
C34H50N8O3
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]benzene-1-carboximidic acid
SMILES
[H][C@@]1(CC[C@@]([H])(CC1)N1CCN(CC2CC2)CC1)N=C(O)C1=CC(OC)=C(NC2=NC=C3N(C)C(=O)[C@@]([H])(CC)N(C(C)C)C3=N2)C=C1

Pharmacology

Indication
Not Available
Pharmacodynamics
Not Available
Mechanism of action
Not Available
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
Toxicity
Not Available
Affected organisms
Not Available
Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
PubChem Compound
10461508
PubChem Substance
347828371
ChemSpider
26327706
BindingDB
50402023
ChEMBL
CHEMBL1233528
HET
IBI
Wikipedia
Volasertib
PDB Entries
3fc2 / 5v67 / 5vbr

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
1Active Not RecruitingTreatmentNeoplasms2
1CompletedTreatmentLeukemia Acute Myeloid Leukemia (AML)1
1CompletedTreatmentLeukemia, Myelomonocytic, Chronic / Myelodysplastic Syndromes1
1CompletedTreatmentLeukemias / Neoplasms1
1CompletedTreatmentNeoplasms1
1TerminatedTreatmentLeukemia, Myelomonocytic, Chronic / Myelodysplastic Syndromes1
1TerminatedTreatmentMyelodysplastic Syndromes1
1WithdrawnTreatmentCTCL / PTCL1
1WithdrawnTreatmentLeukemia Acute Myeloid Leukemia (AML)2
1WithdrawnTreatmentLeukemia Acute Myeloid Leukemia (AML) / Leukemia, Erythroblastic, Acute / Leukemia, Megakaryoblastic, Acute / Leukemia, Monocytic, Acute / Leukemia, Myelomonocytic, Acute1
1WithdrawnTreatmentMalignant Lymphomas / Relapsed and Refractory Aggressive B- and T-cell Lymphomas1
1WithdrawnTreatmentRecurrent Adult Acute Lymphoblastic Leukemia / Refractory Adult Acute Lymphoblastic Leukemia1
2TerminatedTreatmentHigh-risk Myelodysplastic Syndrome (MDS) / Leukemia Acute Myeloid Leukemia (AML)1
3Active Not RecruitingTreatmentLeukemia Acute Myeloid Leukemia (AML)1

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 Solubility0.0576 mg/mLALOGPS
logP4.9ALOGPS
logP3.85ChemAxon
logS-4ALOGPS
pKa (Strongest Acidic)8.29ChemAxon
pKa (Strongest Basic)9.29ChemAxon
Physiological Charge2ChemAxon
Hydrogen Acceptor Count10ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area109.66 Å2ChemAxon
Rotatable Bond Count10ChemAxon
Refractivity178.86 m3·mol-1ChemAxon
Polarizability71.18 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/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Taxonomy

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
Alpha-amino acid or derivatives / Pteridine / Benzamide / Benzoic acid or derivatives / Methoxyaniline / Anisole / Phenoxy compound / Benzoyl / Phenol ether / Dialkylarylamine
show 32 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available

Drug created on October 20, 2016 15:17 / Updated on June 04, 2019 07:31