6-O-Cyclohexylmethyl Guanine
Star0
Identification
- Generic Name
- 6-O-Cyclohexylmethyl Guanine
- DrugBank Accession Number
- DB02407
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 247.2963
Monoisotopic: 247.143310191 - Chemical Formula
- C12H17N5O
- 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
- Prevent Adverse Drug Events TodayTap into our Clinical API for life-saving information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events with our Clinical API
- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UCyclin-A2 Not Available Humans UCyclin-dependent kinase 2 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
- Aminopyrimidines and derivatives / Alkyl aryl ethers / Imidazoles / Heteroaromatic compounds / Azacyclic compounds / Primary amines / Organopnictogen compounds / Hydrocarbon derivatives
- Substituents
- Alkyl aryl ether / Amine / Aminopyrimidine / Aromatic heteropolycyclic compound / Azacycle / Azole / Ether / Heteroaromatic compound / Hydrocarbon derivative / Hypoxanthine
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- 884MN6AR44
- CAS number
- Not Available
- InChI Key
- MWGXGTJJAOZBNW-UHFFFAOYSA-N
- InChI
- InChI=1S/C12H17N5O/c13-12-16-10-9(14-7-15-10)11(17-12)18-6-8-4-2-1-3-5-8/h7-8H,1-6H2,(H3,13,14,15,16,17)
- IUPAC Name
- 6-(cyclohexylmethoxy)-9H-purin-2-amine
- SMILES
- NC1=NC(OCC2CCCCC2)=C2N=CNC2=N1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 4564
- PubChem Substance
- 46508467
- ChemSpider
- 4404
- BindingDB
- 5485
- ChEMBL
- CHEMBL269881
- ZINC
- ZINC000003873285
- PDBe Ligand
- CMG
- PDB Entries
- 1e1v / 1h1p / 6uc9
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 0.829 mg/mL ALOGPS logP 2.15 ALOGPS logP 2.1 Chemaxon logS -2.5 ALOGPS pKa (Strongest Acidic) 8.98 Chemaxon pKa (Strongest Basic) 4.76 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 89.71 Å2 Chemaxon Rotatable Bond Count 3 Chemaxon Refractivity 68.75 m3·mol-1 Chemaxon Polarizability 26.69 Å3 Chemaxon Number of Rings 3 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.9958 Blood Brain Barrier + 0.9605 Caco-2 permeable - 0.6743 P-glycoprotein substrate Non-substrate 0.6056 P-glycoprotein inhibitor I Non-inhibitor 0.7526 P-glycoprotein inhibitor II Non-inhibitor 0.65 Renal organic cation transporter Non-inhibitor 0.6588 CYP450 2C9 substrate Non-substrate 0.8747 CYP450 2D6 substrate Non-substrate 0.7732 CYP450 3A4 substrate Non-substrate 0.5961 CYP450 1A2 substrate Inhibitor 0.7631 CYP450 2C9 inhibitor Non-inhibitor 0.6976 CYP450 2D6 inhibitor Inhibitor 0.6536 CYP450 2C19 inhibitor Inhibitor 0.7595 CYP450 3A4 inhibitor Inhibitor 0.7664 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.5194 Ames test Non AMES toxic 0.5596 Carcinogenicity Non-carcinogens 0.9555 Biodegradation Not ready biodegradable 1.0 Rat acute toxicity 2.2607 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.7145 hERG inhibition (predictor II) Non-inhibitor 0.6101
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 152.7009 predictedDeepCCS 1.0 (2019) [M+H]+ 155.05891 predictedDeepCCS 1.0 (2019) [M+Na]+ 161.79611 predictedDeepCCS 1.0 (2019)
Targets
Build, predict & validate machine-learning models
Use our structured and evidence-based datasets to unlock newinsights and accelerate drug research.
Use our structured and evidence-based datasets to unlock new insights and accelerate drug research.
1. DetailsCyclin-A2
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Not Available
- Specific Function
- Essential for the control of the cell cycle at the G1/S (start) and the G2/M (mitosis) transitions.
- Gene Name
- CCNA2
- Uniprot ID
- P20248
- Uniprot Name
- Cyclin-A2
- Molecular Weight
- 48550.365 Da
References
- 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]
2. DetailsCyclin-dependent kinase 2
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Metal ion binding
- Specific Function
- Serine/threonine-protein kinase involved in the control of the cell cycle; essential for meiosis, but dispensable for mitosis. Phosphorylates CTNNB1, USP37, p53/TP53, NPM1, CDK7, RB1, BRCA2, MYC, N...
- Gene Name
- CDK2
- Uniprot ID
- P24941
- Uniprot Name
- Cyclin-dependent kinase 2
- Molecular Weight
- 33929.215 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