Explore a selection of our essential drug information below, or:
Identification
- Generic Name
- 2-Amino-7-[2-(2-Hydroxy-1-Hydroxymethyl-Ethylamino)-Ethyl]-1,7-Dihydro-Purin-6-One
- DrugBank Accession Number
- DB02391
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for 2-Amino-7-[2-(2-Hydroxy-1-Hydroxymethyl-Ethylamino)-Ethyl]-1,7-Dihydro-Purin-6-One (DB02391)
- Weight
- Average: 268.2724
Monoisotopic: 268.128388408 - Chemical Formula
- C10H16N6O3
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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Not Available
- Mechanism of action
Target Actions Organism UPurine nucleoside phosphorylase Not Available Humans - 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 hypoxanthines. These are compounds containing the purine derivative 1H-purin-6(9H)-one. 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
- Hypoxanthines
- Alternative Parents
- 6-oxopurines / Pyrimidones / Aminopyrimidines and derivatives / N-substituted imidazoles / Heteroaromatic compounds / Lactams / 1,2-aminoalcohols / Dialkylamines / Azacyclic compounds / Primary amines show 4 more
- Substituents
- 1,2-aminoalcohol / 6-oxopurine / Alcohol / Amine / Aminopyrimidine / Aromatic heteropolycyclic compound / Azacycle / Azole / Heteroaromatic compound / Hydrocarbon derivative show 16 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
- XYCDSKWPYZSIDU-UHFFFAOYSA-N
- InChI
- InChI=1S/C10H16N6O3/c11-10-14-8-7(9(19)15-10)16(5-13-8)2-1-12-6(3-17)4-18/h5-6,12,17-18H,1-4H2,(H3,11,14,15,19)
- IUPAC Name
- 2-amino-7-{2-[(1,3-dihydroxypropan-2-yl)amino]ethyl}-6,7-dihydro-1H-purin-6-one
- SMILES
- NC1=NC2=C(N(CCNC(CO)CO)C=N2)C(=O)N1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 445732
- PubChem Substance
- 46505395
- ChemSpider
- 393285
- ZINC
- ZINC000003606143
- PDBe Ligand
- GU7
- PDB Entries
- 1fxu
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 8.59 mg/mL ALOGPS logP -1.8 ALOGPS logP -2.7 Chemaxon logS -1.5 ALOGPS pKa (Strongest Acidic) 10.7 Chemaxon pKa (Strongest Basic) 8.74 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 7 Chemaxon Hydrogen Donor Count 5 Chemaxon Polar Surface Area 137.79 Å2 Chemaxon Rotatable Bond Count 6 Chemaxon Refractivity 69.21 m3·mol-1 Chemaxon Polarizability 26.24 Å3 Chemaxon Number of Rings 2 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.981 Blood Brain Barrier + 0.8172 Caco-2 permeable - 0.838 P-glycoprotein substrate Substrate 0.6887 P-glycoprotein inhibitor I Non-inhibitor 0.9702 P-glycoprotein inhibitor II Non-inhibitor 0.9838 Renal organic cation transporter Non-inhibitor 0.8068 CYP450 2C9 substrate Non-substrate 0.8443 CYP450 2D6 substrate Non-substrate 0.7731 CYP450 3A4 substrate Non-substrate 0.6616 CYP450 1A2 substrate Non-inhibitor 0.8947 CYP450 2C9 inhibitor Non-inhibitor 0.9162 CYP450 2D6 inhibitor Non-inhibitor 0.9407 CYP450 2C19 inhibitor Non-inhibitor 0.9254 CYP450 3A4 inhibitor Non-inhibitor 0.9317 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9718 Ames test Non AMES toxic 0.5981 Carcinogenicity Non-carcinogens 0.9035 Biodegradation Not ready biodegradable 0.9195 Rat acute toxicity 2.1819 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.85 hERG inhibition (predictor II) Non-inhibitor 0.8059
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-0fa9-9880000000-6c54326a67971d849630 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-016r-0690000000-c832673bc13b813051ff Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-014l-0390000000-30441ae4a3acda031375 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0uxr-1950000000-2d6cbb244c95aa2a548a Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0uxr-0980000000-cf3073c8a1b4222edd17 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0f6x-5900000000-6c0f2eeb17b00fdbcaaa Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0pvl-4900000000-df36fd7e71217449f38c 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]- 159.85085 predictedDeepCCS 1.0 (2019) [M+H]+ 162.20885 predictedDeepCCS 1.0 (2019) [M+Na]+ 168.30199 predictedDeepCCS 1.0 (2019)
Targets
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- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Catalyzes the phosphorolytic breakdown of the N-glycosidic bond in the beta-(deoxy)ribonucleoside molecules, with the formation of the corresponding free purine bases and pentose-1-phosphate (PubMed:23438750, PubMed:9305964). Preferentially acts on 6-oxopurine nucleosides including inosine and guanosine (PubMed:9305964)
- Specific Function
- guanosine phosphorylase activity
- Gene Name
- PNP
- Uniprot ID
- P00491
- Uniprot Name
- Purine nucleoside phosphorylase
- Molecular Weight
- 32117.69 Da
References
- Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
- Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [Article]
- Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [Article]
Drug created at June 13, 2005 13:24 / Updated at July 02, 2020 13:16