7-Deazaguanine
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Identification
- Generic Name
- 7-Deazaguanine
- DrugBank Accession Number
- DB02245
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 150.138
Monoisotopic: 150.054160834 - Chemical Formula
- C6H6N4O
- 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.
Drug Interaction Integrate drug-drug
interactions in your software1,2-Benzodiazepine The therapeutic efficacy of 1,2-Benzodiazepine can be decreased when used in combination with 7-Deazaguanine. Acebutolol The risk or severity of adverse effects can be increased when Acebutolol is combined with 7-Deazaguanine. Acetazolamide Acetazolamide may increase the excretion rate of 7-Deazaguanine which could result in a lower serum level and potentially a reduction in efficacy. Adalimumab The serum concentration of 7-Deazaguanine can be decreased when it is combined with Adalimumab. Adenosine The therapeutic efficacy of Adenosine can be decreased when used in combination with 7-Deazaguanine. - Food Interactions
- Not Available
Categories
- Drug Categories
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as pyrrolopyrimidines. These are compounds containing a pyrrolopyrimidine moiety, which consists of a pyrrole ring fused to a pyrimidine. Pyrrole is 5-membered ring consisting of four carbon atoms and one nitrogen atom. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions.
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Pyrrolopyrimidines
- Sub Class
- Not Available
- Direct Parent
- Pyrrolopyrimidines
- Alternative Parents
- Pyrimidones / Aminopyrimidines and derivatives / Pyrroles / Heteroaromatic compounds / Lactams / Propargyl-type 1,3-dipolar organic compounds / Azacyclic compounds / Primary amines / Organopnictogen compounds / Organooxygen compounds show 3 more
- Substituents
- Amine / Aminopyrimidine / Aromatic heteropolycyclic compound / Azacycle / Heteroaromatic compound / Hydrocarbon derivative / Imine / Lactam / Organic 1,3-dipolar compound / Organic nitrogen compound show 11 more
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- pyrrolopyrimidine (CHEBI:40308)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- GPL8T5ZO3M
- CAS number
- 7355-55-7
- InChI Key
- LOSIULRWFAEMFL-UHFFFAOYSA-N
- InChI
- InChI=1S/C6H6N4O/c7-6-9-4-3(1-2-8-4)5(11)10-6/h2H,1H2,(H3,7,9,10,11)
- IUPAC Name
- 2-amino-3H,4H,5H-pyrrolo[2,3-d]pyrimidin-4-one
- SMILES
- NC1=NC2=C(CC=N2)C(=O)N1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 4470573
- PubChem Substance
- 46508935
- ChemSpider
- 3668976
- ChEMBL
- CHEMBL219544
- ZINC
- ZINC000018187616
- PDBe Ligand
- 7DG
- PDB Entries
- 1il3 / 3iny / 4lvw / 7wie
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 2.76 mg/mL ALOGPS logP -1.2 ALOGPS logP -1.1 Chemaxon logS -1.7 ALOGPS pKa (Strongest Acidic) 7.94 Chemaxon pKa (Strongest Basic) 2.55 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 79.84 Å2 Chemaxon Rotatable Bond Count 0 Chemaxon Refractivity 47.82 m3·mol-1 Chemaxon Polarizability 13.91 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 + 0.9964 Blood Brain Barrier + 0.983 Caco-2 permeable - 0.6161 P-glycoprotein substrate Non-substrate 0.7027 P-glycoprotein inhibitor I Non-inhibitor 0.9466 P-glycoprotein inhibitor II Non-inhibitor 0.9689 Renal organic cation transporter Non-inhibitor 0.6539 CYP450 2C9 substrate Non-substrate 0.8281 CYP450 2D6 substrate Non-substrate 0.7864 CYP450 3A4 substrate Non-substrate 0.6018 CYP450 1A2 substrate Non-inhibitor 0.5452 CYP450 2C9 inhibitor Non-inhibitor 0.9613 CYP450 2D6 inhibitor Non-inhibitor 0.9154 CYP450 2C19 inhibitor Non-inhibitor 0.8879 CYP450 3A4 inhibitor Non-inhibitor 0.8867 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9797 Ames test Non AMES toxic 0.6003 Carcinogenicity Non-carcinogens 0.9574 Biodegradation Not ready biodegradable 0.9523 Rat acute toxicity 2.5719 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9824 hERG inhibition (predictor II) Non-inhibitor 0.9463
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-0ff0-6900000000-b7d32b2985cff4cc64ef Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0udi-0900000000-464cdd0b384605db2956 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0udi-0900000000-ead4577b5e1cec6c8ec1 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0002-0900000000-c8f3479d85f20653e369 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0pc0-6900000000-261d247c4cc37aa4d7ef Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-052b-0900000000-b098c2d0df70a3dbd952 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-00kf-9100000000-65d6541e09820c14a394 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]- 129.14247 predictedDeepCCS 1.0 (2019) [M+H]+ 132.85295 predictedDeepCCS 1.0 (2019) [M+Na]+ 141.85835 predictedDeepCCS 1.0 (2019)
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52