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
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

Reduce drug development failure rates
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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
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
1CompletedTreatmentCancer1
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/MSsplash10-0006-0001900000-1f17b2eacce049384b71
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-000i-0204900000-88bab968d4126a0efcf1
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-0102900000-a2346c53e4fe18fbebf2
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-000i-0406900000-2edabfaa0da7babe7c5a
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0ir3-2209500000-d0b8286fd02ec7b57caf
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-01p9-1039200000-cece4fd896809b2feee1
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]-199.22302
predicted
DeepCCS 1.0 (2019)
[M+H]+201.61859
predicted
DeepCCS 1.0 (2019)
[M+Na]+207.58243
predicted
DeepCCS 1.0 (2019)

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