2-(Pyrido[1,2-E]Purin-4-Yl)Amino-Ethanol
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Identification
- Generic Name
- 2-(Pyrido[1,2-E]Purin-4-Yl)Amino-Ethanol
- DrugBank Accession Number
- DB01994
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 229.2379
Monoisotopic: 229.096359999 - Chemical Formula
- C11H11N5O
- Synonyms
- Not Available
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
- Not Available
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as 6-alkylaminopurines. These are compounds that contain an alkylamine group attached at the 6-position of a purine. Purine is a bicyclic aromatic compound made up of a pyrimidine ring fused to an imidazole ring.
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Imidazopyrimidines
- Sub Class
- Purines and purine derivatives
- Direct Parent
- 6-alkylaminopurines
- Alternative Parents
- Imidazo[1,2-a]pyridines / Secondary alkylarylamines / Aminopyrimidines and derivatives / Pyridines and derivatives / N-substituted imidazoles / Imidolactams / Heteroaromatic compounds / Azacyclic compounds / Alkanolamines / Primary alcohols show 2 more
- Substituents
- 6-alkylaminopurine / Alcohol / Alkanolamine / Amine / Aminopyrimidine / Aromatic heteropolycyclic compound / Azacycle / Azole / Heteroaromatic compound / Hydrocarbon derivative show 14 more
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- QBILBVYKWQWDQJ-UHFFFAOYSA-N
- InChI
- InChI=1S/C11H11N5O/c17-6-4-12-10-9-11(14-7-13-10)16-5-2-1-3-8(16)15-9/h1-3,5,7,17H,4,6H2,(H,12,13,14)
- IUPAC Name
- 2-({pyrido[2,1-h]purin-4-yl}amino)ethan-1-ol
- SMILES
- OCCNC1=NC=NC2=C1N=C1C=CC=CN21
References
- General References
- Not Available
- External Links
- PubChem Compound
- 1522
- PubChem Substance
- 46509021
- ChemSpider
- 1468
- ZINC
- ZINC000003581236
- PDBe Ligand
- PPZ
- PDB Entries
- 1i5v
Clinical Trials
- Clinical Trials
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Pharmacoeconomics
- Manufacturers
- Not Available
- Packagers
- Not Available
- Dosage Forms
- Not Available
- Prices
- Not Available
- Patents
- Not Available
Properties
- State
- Solid
- Experimental Properties
- Not Available
- Predicted Properties
Property Value Source Water Solubility 0.199 mg/mL ALOGPS logP 0.85 ALOGPS logP -0.015 Chemaxon logS -3.1 ALOGPS pKa (Strongest Acidic) 15.33 Chemaxon pKa (Strongest Basic) 0.78 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 75.34 Å2 Chemaxon Rotatable Bond Count 3 Chemaxon Refractivity 65.31 m3·mol-1 Chemaxon Polarizability 23.92 Å3 Chemaxon Number of Rings 3 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.8998 Blood Brain Barrier + 0.7577 Caco-2 permeable - 0.6003 P-glycoprotein substrate Substrate 0.6256 P-glycoprotein inhibitor I Non-inhibitor 0.9361 P-glycoprotein inhibitor II Non-inhibitor 0.7888 Renal organic cation transporter Non-inhibitor 0.5648 CYP450 2C9 substrate Non-substrate 0.8294 CYP450 2D6 substrate Non-substrate 0.7241 CYP450 3A4 substrate Non-substrate 0.7078 CYP450 1A2 substrate Inhibitor 0.5133 CYP450 2C9 inhibitor Non-inhibitor 0.8463 CYP450 2D6 inhibitor Non-inhibitor 0.6372 CYP450 2C19 inhibitor Non-inhibitor 0.9508 CYP450 3A4 inhibitor Non-inhibitor 0.7726 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.7105 Ames test Non AMES toxic 0.6967 Carcinogenicity Non-carcinogens 0.8492 Biodegradation Not ready biodegradable 1.0 Rat acute toxicity 2.3466 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.694 hERG inhibition (predictor II) Non-inhibitor 0.6181
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-0fft-3940000000-5d7e28f91416dc959334 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-001i-0090000000-f769da85b61c6a7414ef Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-004i-0290000000-ecdcb4be952e2c5d2313 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-001i-0090000000-543dd5514a31fadd6618 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-06vj-0970000000-ec9a39ca14b42a837bf2 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0006-0900000000-a0dae72185d684a1b8e3 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-066u-1900000000-ca38e5ae3cfed56099d5 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]- 141.78691 predictedDeepCCS 1.0 (2019) [M+H]+ 144.14488 predictedDeepCCS 1.0 (2019) [M+Na]+ 151.79251 predictedDeepCCS 1.0 (2019)
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52