AEE-788
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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
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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
- Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!Improve decision support & research outcomes with our structured adverse effects data.
- 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
- External Links
- 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
Phase Status Purpose Conditions Count 1 Completed Treatment Cancer 1 1, 2 Completed Treatment Brain and Central Nervous System Tumors 1 1, 2 Completed Treatment Glioblastoma 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
Property Value Source Water Solubility 0.0165 mg/mL ALOGPS logP 4.38 ALOGPS logP 4.44 Chemaxon logS -4.4 ALOGPS pKa (Strongest Acidic) 12.37 Chemaxon pKa (Strongest Basic) 8.24 Chemaxon Physiological Charge 3 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 60.08 Å2 Chemaxon Rotatable Bond Count 7 Chemaxon Refractivity 137.66 m3·mol-1 Chemaxon Polarizability 51.11 Å3 Chemaxon Number of Rings 5 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon - Predicted ADMET Features
- Not Available
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0006-0001900000-1f17b2eacce049384b71 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-000i-0204900000-88bab968d4126a0efcf1 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0006-0102900000-a2346c53e4fe18fbebf2 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-000i-0406900000-2edabfaa0da7babe7c5a Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0ir3-2209500000-d0b8286fd02ec7b57caf Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-01p9-1039200000-cece4fd896809b2feee1 Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 199.22302 predictedDeepCCS 1.0 (2019) [M+H]+ 201.61859 predictedDeepCCS 1.0 (2019) [M+Na]+ 207.58243 predictedDeepCCS 1.0 (2019)
Drug created at October 20, 2016 22:52 / Updated at June 12, 2020 16:53