NAV

Danusertib

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

Identification

Generic Name
Danusertib
DrugBank Accession Number
DB11778
Background

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

Type
Small Molecule
Groups
Investigational
Structure
3D
Similar Structures
Weight
Average: 474.565
Monoisotopic: 474.23793885
Chemical Formula
C26H30N6O3
Synonyms
  • Danusertib
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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
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

Adverse Effects
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Toxicity

Not Available

Pathways
Not Available
Pharmacogenomic Effects/ADRs Browse all" title="About SNP Mediated Effects/ADRs" id="snp-actions-info" class="drug-info-popup" href="javascript:void(0);">
Not Available

Interactions

Drug Interactions Learn More" title="About Drug Interactions" id="structured-interactions-info" class="drug-info-popup" href="javascript:void(0);">
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.
Not Available
Food Interactions
Not Available

Categories

Drug Categories
Chemical TaxonomyProvided by Classyfire
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
Amine / Amino acid or derivatives / Aminobenzoic acid or derivatives / Aniline or substituted anilines / Aromatic heteropolycyclic compound / Azacycle / Azole / Benzamide / Benzenoid / Benzoic acid or derivatives
show 31 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
M3X659D0FY
CAS number
827318-97-8
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

References

General References
Not Available
PubChem Compound
11442891
PubChem Substance
347828128
ChemSpider
9617754
BindingDB
12985
ChEBI
94490
ChEMBL
CHEMBL402548
ZINC
ZINC000006718723
PDBe Ligand
627
PDB Entries
2j50 / 2v7a / 4qo9 / 5i9z / 8sso / 8ssp

Clinical Trials

Clinical Trials Learn More" title="About Clinical Trials" id="clinical-trials-info" class="drug-info-popup" href="javascript:void(0);">
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/MSsplash10-0006-0000900000-ecc555022bb0ee4048de
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-00di-0300900000-2258a9c9799e2b5c9dc2
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0fc0-0002900000-aced2087b296974fdf51
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-00dl-0123900000-f5d3a88888c294b92573
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-00vl-1169800000-73effb36b02effc6ac4d
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4i-0824900000-93a9ed13eece02b94a12
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-203.85149
predicted
DeepCCS 1.0 (2019)
[M+H]+206.24706
predicted
DeepCCS 1.0 (2019)
[M+Na]+212.15958
predicted
DeepCCS 1.0 (2019)

Drug created at October 20, 2016 20:47 / Updated at February 21, 2021 18:53