AEE-788

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

Identification

Generic Name
AEE-788
DrugBank Accession Number
DB12558
Background

AEE788 has been used in trials studying the treatment of Cancer, Glioblastoma Multiforme, and Brain and Central Nervous System Tumors.

Type
Small Molecule
Groups
Investigational
Structure
Thumb
Weight
Average: 440.5832
Monoisotopic: 440.268845054
Chemical Formula
C27H32N6
Synonyms
Not Available
External IDs
  • AEE 788
  • AEE788
  • GNF-Pf-5343
  • NVP-AEE-788

Pharmacology

Indication

Not Available

Pharmacology
Reduce drug development failure rates
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Contraindications & Blackbox Warnings
Contraindications
Avoid life-threatening adverse drug events
Improve clinical decision support with information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.
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Avoid life-threatening adverse drug events & improve clinical decision support.
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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
Adverseeffects
Improve decision support & research outcomes
With structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates.
Learn more
Improve decision support & research outcomes with our structured adverse effects data.
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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.
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 phenylpyrroles. These are polycyclic aromatic compounds containing a benzene ring linked to a pyrrole ring through a CC or CN bond.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Pyrroles
Sub Class
Substituted pyrroles
Direct Parent
Phenylpyrroles
Alternative Parents
Pyrrolo[2,3-d]pyrimidines / Phenylmethylamines / Benzylamines / N-alkylpiperazines / Aralkylamines / Aminopyrimidines and derivatives / Imidolactams / Heteroaromatic compounds / Trialkylamines / Azacyclic compounds
show 1 more
Substituents
1,4-diazinane / 2-phenylpyrrole / Amine / Aminopyrimidine / Aralkylamine / Aromatic heteropolycyclic compound / Azacycle / Benzenoid / Benzylamine / Heteroaromatic compound
show 13 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
N-alkylpiperazine, pyrrolopyrimidine (CHEBI:40629)
Affected organisms
Not Available

Chemical Identifiers

UNII
F9JLR95I3I
CAS number
497839-62-0
InChI Key
OONFNUWBHFSNBT-HXUWFJFHSA-N
InChI
InChI=1S/C27H32N6/c1-3-32-13-15-33(16-14-32)18-21-9-11-23(12-10-21)25-17-24-26(28-19-29-27(24)31-25)30-20(2)22-7-5-4-6-8-22/h4-12,17,19-20H,3,13-16,18H2,1-2H3,(H2,28,29,30,31)/t20-/m1/s1
IUPAC Name
6-{4-[(4-ethylpiperazin-1-yl)methyl]phenyl}-N-[(1R)-1-phenylethyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
SMILES
CCN1CCN(CC2=CC=C(C=C2)C2=CC3=C(N2)N=CN=C3N[C@H](C)C2=CC=CC=C2)CC1

References

General References
Not Available
PubChem Compound
10297043
PubChem Substance
347828782
ChemSpider
8472511
BindingDB
26105
ChEMBL
CHEMBL587723
ZINC
ZINC000022453679
PDBe Ligand
AEE
Wikipedia
AEE788
PDB Entries
2itp / 2itt / 2j6m / 2jiu

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
1CompletedTreatmentMalignancies1
1, 2CompletedTreatmentBrain and Central Nervous System Tumors1
1, 2CompletedTreatmentGlioblastoma Multiforme (GBM)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 Solubility0.0165 mg/mLALOGPS
logP4.38ALOGPS
logP4.44ChemAxon
logS-4.4ALOGPS
pKa (Strongest Acidic)12.37ChemAxon
pKa (Strongest Basic)8.24ChemAxon
Physiological Charge3ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area60.08 Å2ChemAxon
Rotatable Bond Count7ChemAxon
Refractivity137.66 m3·mol-1ChemAxon
Polarizability51.11 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

Drug created on October 20, 2016 22:52 / Updated on June 12, 2020 16:53