NAV

2-(Pyrido[1,2-E]Purin-4-Yl)Amino-Ethanol

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
3D
Similar Structures
Weight
Average: 229.2379
Monoisotopic: 229.096359999
Chemical Formula
C11H11N5O
Synonyms
Not Available
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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
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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
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
PubChem Compound
1522
PubChem Substance
46509021
ChemSpider
1468
ZINC
ZINC000003581236
PDBe Ligand
PPZ
PDB Entries
1i5v

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

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
PropertyValueSource
Water Solubility0.199 mg/mLALOGPS
logP0.85ALOGPS
logP-0.015Chemaxon
logS-3.1ALOGPS
pKa (Strongest Acidic)15.33Chemaxon
pKa (Strongest Basic)0.78Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count5Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area75.34 Å2Chemaxon
Rotatable Bond Count3Chemaxon
Refractivity65.31 m3·mol-1Chemaxon
Polarizability23.92 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.8998
Blood Brain Barrier+0.7577
Caco-2 permeable-0.6003
P-glycoprotein substrateSubstrate0.6256
P-glycoprotein inhibitor INon-inhibitor0.9361
P-glycoprotein inhibitor IINon-inhibitor0.7888
Renal organic cation transporterNon-inhibitor0.5648
CYP450 2C9 substrateNon-substrate0.8294
CYP450 2D6 substrateNon-substrate0.7241
CYP450 3A4 substrateNon-substrate0.7078
CYP450 1A2 substrateInhibitor0.5133
CYP450 2C9 inhibitorNon-inhibitor0.8463
CYP450 2D6 inhibitorNon-inhibitor0.6372
CYP450 2C19 inhibitorNon-inhibitor0.9508
CYP450 3A4 inhibitorNon-inhibitor0.7726
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.7105
Ames testNon AMES toxic0.6967
CarcinogenicityNon-carcinogens0.8492
BiodegradationNot ready biodegradable1.0
Rat acute toxicity2.3466 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.694
hERG inhibition (predictor II)Non-inhibitor0.6181
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-0fft-3940000000-5d7e28f91416dc959334
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-001i-0090000000-f769da85b61c6a7414ef
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-0290000000-ecdcb4be952e2c5d2313
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-001i-0090000000-543dd5514a31fadd6618
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-06vj-0970000000-ec9a39ca14b42a837bf2
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-0900000000-a0dae72185d684a1b8e3
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-066u-1900000000-ca38e5ae3cfed56099d5
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]-141.78691
predicted
DeepCCS 1.0 (2019)
[M+H]+144.14488
predicted
DeepCCS 1.0 (2019)
[M+Na]+151.79251
predicted
DeepCCS 1.0 (2019)

Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52