Danusertib

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
Danusertib
Accession Number
DB11778
Type
Small Molecule
Groups
Investigational
Description

Danusertib has been used in trials studying the treatment of Leukemia.

Structure
Thumb
Synonyms
Not Available
Categories
UNII
M3X659D0FY
CAS number
827318-97-8
Weight
Average: 474.565
Monoisotopic: 474.23793885
Chemical Formula
C26H30N6O3
InChI Key
XKFTZKGMDDZMJI-HSZRJFAPSA-N
InChI
InChI=1S/C26H30N6O3/c1-30-12-14-31(15-13-30)20-10-8-19(9-11-20)25(33)27-24-21-16-32(17-22(21)28-29-24)26(34)23(35-2)18-6-4-3-5-7-18/h3-11,23H,12-17H2,1-2H3,(H2,27,28,29,33)/t23-/m1/s1
IUPAC Name
N-{5-[(2R)-2-methoxy-2-phenylacetyl]-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-3-yl}-4-(4-methylpiperazin-1-yl)benzamide
SMILES
CO[C@@H](C(=O)N1CC2=C(C1)C(NC(=O)C1=CC=C(C=C1)N1CCN(C)CC1)=NN2)C1=CC=CC=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
11442891
PubChem Substance
347828128
ChemSpider
9617754
BindingDB
12985
ChEBI
94490
ChEMBL
CHEMBL402548
HET
627
PDB Entries
2j50 / 2v7a / 4qo9 / 5i9z

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
2Unknown StatusTreatmentLeukemias1

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 Solubility0.0323 mg/mLALOGPS
logP2.61ALOGPS
logP2.52ChemAxon
logS-4.2ALOGPS
pKa (Strongest Acidic)12.16ChemAxon
pKa (Strongest Basic)7.74ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area93.8 Å2ChemAxon
Rotatable Bond Count6ChemAxon
Refractivity138.13 m3·mol-1ChemAxon
Polarizability53.2 Å3ChemAxon
Number of Rings5ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
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 phenylpiperazines. These are compounds containing a phenylpiperazine skeleton, which consists of a piperazine bound to a phenyl group.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Diazinanes
Sub Class
Piperazines
Direct Parent
Phenylpiperazines
Alternative Parents
N-arylpiperazines / Aminobenzoic acids and derivatives / Phenylacetamides / Benzamides / Benzylethers / Aniline and substituted anilines / Pyrrolopyrazoles / Benzoyl derivatives / Dialkylarylamines / N-methylpiperazines
show 14 more
Substituents
Phenylpiperazine / N-arylpiperazine / Aminobenzoic acid or derivatives / Phenylacetamide / Benzamide / Benzoic acid or derivatives / Benzylether / Benzoyl / Pyrrolopyrazole / Aniline or substituted anilines
show 31 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available

Drug created on October 20, 2016 14:47 / Updated on June 04, 2019 07:27