Identification
- Generic Name
- 6-(CYCLOHEXYLMETHOXY)-8-ISOPROPYL-9H-PURIN-2-AMINE
- DrugBank Accession Number
- DB08247
- Background
-
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
-
Structure for 6-(CYCLOHEXYLMETHOXY)-8-ISOPROPYL-9H-PURIN-2-AMINE (DB08247)
- Weight
-
Average: 289.376
Monoisotopic: 289.190260383 - Chemical Formula
- C15H23N5O
- Synonyms
- Not Available
Pharmacology
- Indication
-
Not Available
Reduce drug development failure ratesBuild, train, & validate machine-learning models
with evidence-based and structured datasets.Build, train, & validate predictive machine-learning models with structured datasets. - Contraindications & Blackbox Warnings
-
Avoid life-threatening adverse drug eventsImprove clinical decision support with information oncontraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events & improve clinical decision support. - Pharmacodynamics
-
Not Available
- Mechanism of action
-
Target Actions Organism 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.Improve decision support & research outcomes with our structured adverse effects data. - Toxicity
-
Not Available
- Pathways
- Not Available
- Pharmacogenomic Effects/ADRsBrowse all" title="" id="snp-actions-info" class="drug-info-popup" href="javascript:void(0);">
- Not Available
Interactions
- Drug InteractionsLearn More" title="" id="structured-interactions-info" class="drug-info-popup" href="javascript:void(0);">
-
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 byClassyfire
-
- 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/芳香heteropolycyclic化合物/Azacycle/Azole/Ether/Heteroaromatic compound/Hydrocarbon derivative/Hypoxanthine
- Molecular Framework
- 芳香heteropolycyclic化合物s
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- JABXNQUXGJTKRO-UHFFFAOYSA-N
- InChI
-
InChI=1S/C15H23N5O/c1-9(2)12-17-11-13(18-12)19-15(16)20-14(11)21-8-10-6-4-3-5-7-10/h9-10H,3-8H2,1-2H3,(H3,16,17,18,19,20)
- IUPAC Name
-
6-(cyclohexylmethoxy)-8-(propan-2-yl)-9H-purin-2-amine
- SMILES
-
CC(C)C1=NC2=C(OCC3CCCCC3)N=C(N)N=C2N1
References
- 一般引用
- Not Available
- External Links
-
- PubChem Compound
- 9547890
- PubChem Substance
- 99444718
- ChemSpider
- 7826828
- ChEMBL
- CHEMBL1234593
- ZINC
- ZINC000016051612
- PDBe Ligand
- N69
- PDB Entries
- 1w8c
Clinical Trials
- Clinical TrialsLearn More" title="" id="clinical-trials-info" class="drug-info-popup" href="javascript:void(0);">
-
Phase Status Purpose Conditions Count
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 0.1 mg/mL ALOGPS logP 3.35 ALOGPS logP 3.47 Chemaxon logS -3.5 ALOGPS pKa (Strongest Acidic) 9.33 Chemaxon pKa (Strongest Basic) 4.65 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 4 Chemaxon Refractivity 82.4 m3·mol-1 Chemaxon Polarizability 32.99 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规则 No Chemaxon - Predicted ADMET Features
-
Property Value Probability Human Intestinal Absorption + 1.0 Blood Brain Barrier + 0.8702 Caco-2 permeable - 0.6632 P-glycoprotein substrate Substrate 0.5131 P-glycoprotein inhibitor I Non-inhibitor 0.7002 P-glycoprotein inhibitor II Non-inhibitor 0.7012 Renal organic cation transporter Non-inhibitor 0.7181 CYP450 2C9 substrate Non-substrate 0.8551 CYP450 2D6 substrate Non-substrate 0.7764 CYP450 3A4 substrate Substrate 0.5248 CYP450 1A2 substrate Inhibitor 0.7899 CYP450 2C9 inhibitor Non-inhibitor 0.6716 CYP450 2D6 inhibitor Inhibitor 0.5293 CYP450 2C19 inhibitor Inhibitor 0.6573 CYP450 3A4 inhibitor Inhibitor 0.6611 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.5143 Ames test Non AMES toxic 0.5496 Carcinogenicity Non-carcinogens 0.9464 Biodegradation Not ready biodegradable 1.0 Rat acute toxicity 2.3606 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.8113 hERG inhibition (predictor II) Non-inhibitor 0.5517
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
-
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS Not Available Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS Not Available
Targets
Build, predict & validate machine-learning models
Use our structured and evidence-based datasets tounlock new
insights and accelerate drug research.
insights and accelerate drug research.
Use our structured and evidence-based datasets to unlock new insights and accelerate drug research.
- 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
- 分子量
- 33929.215 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]
Drug created at September 15, 2010 21:30 / Updated at June 12, 2020 16:52