7-Deaza-7-Aminomethyl-Guanine
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Identification
- Generic Name
- 7-Deaza-7-Aminomethyl-Guanine
- DrugBank Accession Number
- DB03304
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 179.1793
Monoisotopic: 179.080709935 - Chemical Formula
- C7H9N5O
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
Reduce drug development failure ratesBuild, train, & validate machine-learning modelswith evidence-based and structured datasets.Build, train, & validate predictive machine-learning models with structured datasets.- Contraindications & Blackbox Warnings
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UQueuine tRNA-ribosyltransferase Not Available Zymomonas mobilis subsp. mobilis (strain ATCC 31821 / ZM4 / CP4) - 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 pyrrolo[2,3-d]pyrimidines. These are aromatic heteropolycyclic compounds containing a pyrrolo[2,3-d]pyrimidine ring system, which is an pyrrolopyrimidine isomers having the 3 ring nitrogen atoms at the 1-, 5-, and 7-positions.
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Pyrrolopyrimidines
- Sub Class
- Pyrrolo[2,3-d]pyrimidines
- Direct Parent
- Pyrrolo[2,3-d]pyrimidines
- Alternative Parents
- Hydroxypyrimidines / Aralkylamines / Substituted pyrroles / Heteroaromatic compounds / Azacyclic compounds / Organopnictogen compounds / Organooxygen compounds / Monoalkylamines / Hydrocarbon derivatives
- Substituents
- Amine / Aralkylamine / Aromatic heteropolycyclic compound / Azacycle / Heteroaromatic compound / Hydrocarbon derivative / Hydroxypyrimidine / Organic nitrogen compound / Organic oxygen compound / Organonitrogen compound
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- pyrrolopyrimidine (CHEBI:45126)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- MEYMBLGOKYDGLZ-UHFFFAOYSA-N
- InChI
- InChI=1S/C7H9N5O/c8-1-3-2-10-5-4(3)6(13)12-7(9)11-5/h2H,1,8H2,(H4,9,10,11,12,13)
- IUPAC Name
- 2-amino-5-(aminomethyl)-3H,4H,7H-pyrrolo[2,3-d]pyrimidin-4-one
- SMILES
- NCC1=CNC2=C1C(=O)NC(N)=N2
References
- General References
- Not Available
- External Links
- Human Metabolome Database
- HMDB0011690
- KEGG Compound
- C16675
- PubChem Compound
- 171
- PubChem Substance
- 46506298
- ChemSpider
- 166
- ChEBI
- 45126
- ChEMBL
- CHEMBL1235432
- ZINC
- ZINC000003869370
- PDBe Ligand
- PRF
- PDB Entries
- 1efz / 1ozq / 1p0e / 1pxg / 2l1v / 2miy / 2nqz / 2z1x / 3bld / 3fu2 … show 21 more
Clinical Trials
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 2.93 mg/mL ALOGPS logP -1.4 ALOGPS logP -1.2 Chemaxon logS -1.8 ALOGPS pKa (Strongest Acidic) 11.04 Chemaxon pKa (Strongest Basic) 8.39 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 4 Chemaxon Polar Surface Area 109.29 Å2 Chemaxon Rotatable Bond Count 1 Chemaxon Refractivity 48.67 m3·mol-1 Chemaxon Polarizability 17.45 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 + 0.9955 Blood Brain Barrier + 0.9953 Caco-2 permeable - 0.7012 P-glycoprotein substrate Non-substrate 0.6859 P-glycoprotein inhibitor I Non-inhibitor 0.9351 P-glycoprotein inhibitor II Non-inhibitor 0.8061 Renal organic cation transporter Non-inhibitor 0.7464 CYP450 2C9 substrate Non-substrate 0.8382 CYP450 2D6 substrate Non-substrate 0.7803 CYP450 3A4 substrate Non-substrate 0.6457 CYP450 1A2 substrate Non-inhibitor 0.7973 CYP450 2C9 inhibitor Non-inhibitor 0.8993 CYP450 2D6 inhibitor Non-inhibitor 0.8741 CYP450 2C19 inhibitor Non-inhibitor 0.8156 CYP450 3A4 inhibitor Non-inhibitor 0.8667 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.8929 Ames test Non AMES toxic 0.6499 Carcinogenicity Non-carcinogens 0.9616 Biodegradation Not ready biodegradable 0.9276 Rat acute toxicity 2.4494 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9509 hERG inhibition (predictor II) Non-inhibitor 0.869
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-06vr-1900000000-6c74d2d331883324fbd8 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-001i-0900000000-b6a05a1813f7bb5473d3 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-03e9-0900000000-f241858f903cac9426d0 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-004i-0900000000-890527d2cf71c5b2ad6f Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-00dm-7900000000-63276d3e3fba38abe056 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0006-8900000000-1f8fad8658e48079374c Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0006-9400000000-c391a6a2fa221502b06b 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]- 139.3178683 predictedDarkChem Lite v0.1.0 [M-H]- 140.7362683 predictedDarkChem Lite v0.1.0 [M-H]- 133.45567 predictedDeepCCS 1.0 (2019) [M+H]+ 139.1648683 predictedDarkChem Lite v0.1.0 [M+H]+ 140.3674683 predictedDarkChem Lite v0.1.0 [M+H]+ 136.77962 predictedDeepCCS 1.0 (2019) [M+Na]+ 139.9224683 predictedDarkChem Lite v0.1.0 [M+Na]+ 140.6271683 predictedDarkChem Lite v0.1.0 [M+Na]+ 145.76791 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsQueuine tRNA-ribosyltransferase
- Kind
- Protein
- Organism
- Zymomonas mobilis subsp. mobilis (strain ATCC 31821 / ZM4 / CP4)
- Pharmacological action
- Unknown
- General Function
- Queuine trna-ribosyltransferase activity
- Specific Function
- Exchanges the guanine residue with 7-aminomethyl-7-deazaguanine in tRNAs with GU(N) anticodons (tRNA-Asp, -Asn, -His and -Tyr). After this exchange, a cyclopentendiol moiety is attached to the 7-am...
- Gene Name
- tgt
- Uniprot ID
- P28720
- Uniprot Name
- Queuine tRNA-ribosyltransferase
- Molecular Weight
- 42842.235 Da
References
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52