7-cyano-7-deazaguanine
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Identification
- Generic Name
- 7-cyano-7-deazaguanine
- DrugBank Accession Number
- DB03074
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 175.1475
Monoisotopic: 175.049409807 - Chemical Formula
- C7H5N5O
- Synonyms
- 7-CN-7-deazaG
- 7-Cyano-7-carbaguanine
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
- 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
- Pyrimidones / Aminopyrimidines and derivatives / Substituted pyrroles / Vinylogous amides / Heteroaromatic compounds / Nitriles / Azacyclic compounds / Primary amines / Organopnictogen compounds / Organooxygen compounds show 2 more
- Substituents
- Amine / Aminopyrimidine / Aromatic heteropolycyclic compound / Azacycle / Carbonitrile / Heteroaromatic compound / Hydrocarbon derivative / Nitrile / Organic nitrogen compound / Organic oxide show 11 more
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- nitrile, pyrrolopyrimidine (CHEBI:45075) / a small molecule (7-CYANO-7-DEAZAGUANINE)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- FMKSMYDYKXQYRV-UHFFFAOYSA-N
- InChI
- InChI=1S/C7H5N5O/c8-1-3-2-10-5-4(3)6(13)12-7(9)11-5/h2H,(H4,9,10,11,12,13)
- IUPAC Name
- 4-hydroxy-2-imino-1H,2H,7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
- SMILES
- NC1=NC2=C(C(=CN2)C#N)C(=O)N1
References
- General References
- Not Available
- External Links
- KEGG Compound
- C15996
- PubChem Compound
- 446357
- PubChem Substance
- 46506593
- ChemSpider
- 393739
- BindingDB
- 50303507
- ChEBI
- 45075
- ChEMBL
- CHEMBL577120
- ZINC
- ZINC000005973818
- PDBe Ligand
- PQ0
- PDB Entries
- 1it8 / 1p0b / 2pwv / 2qii / 3gca / 4fgc
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 5.91 mg/mL ALOGPS logP -0.44 ALOGPS logP -1.4 Chemaxon logS -1.5 ALOGPS pKa (Strongest Acidic) 0.89 Chemaxon pKa (Strongest Basic) 20.93 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 4 Chemaxon Polar Surface Area 108.05 Å2 Chemaxon Rotatable Bond Count 0 Chemaxon Refractivity 56.5 m3·mol-1 Chemaxon Polarizability 15.88 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 + 0.9942 Blood Brain Barrier + 0.9775 Caco-2 permeable - 0.6373 P-glycoprotein substrate Non-substrate 0.8193 P-glycoprotein inhibitor I Non-inhibitor 0.928 P-glycoprotein inhibitor II Non-inhibitor 0.8733 Renal organic cation transporter Non-inhibitor 0.8649 CYP450 2C9 substrate Non-substrate 0.8412 CYP450 2D6 substrate Non-substrate 0.8152 CYP450 3A4 substrate Non-substrate 0.6658 CYP450 1A2 substrate Non-inhibitor 0.7388 CYP450 2C9 inhibitor Non-inhibitor 0.9121 CYP450 2D6 inhibitor Non-inhibitor 0.9091 CYP450 2C19 inhibitor Non-inhibitor 0.8555 CYP450 3A4 inhibitor Non-inhibitor 0.8413 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9826 Ames test Non AMES toxic 0.5951 Carcinogenicity Non-carcinogens 0.9614 Biodegradation Not ready biodegradable 0.9625 Rat acute toxicity 2.2887 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9647 hERG inhibition (predictor II) Non-inhibitor 0.9267
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-004i-0900000000-f57c7a2a6b2954e1226c Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-00di-0900000000-bfb68377a1d6996cf3a4 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-004i-0900000000-1bc5325310d300132bdb Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-00e9-0900000000-6fa2503a28fea1346f72 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-001i-6900000000-6f19ce0d98a156c45c6f Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0uec-4900000000-7a529dab23c02e6f85ce 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]- 139.7937998 predictedDarkChem Lite v0.1.0 [M-H]- 136.67145 predictedDeepCCS 1.0 (2019) [M+H]+ 139.2922998 predictedDarkChem Lite v0.1.0 [M+H]+ 139.06702 predictedDeepCCS 1.0 (2019) [M+Na]+ 139.8358998 predictedDarkChem Lite v0.1.0 [M+Na]+ 146.5948 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