8-(2-Chloro-3,4,5-Trimethoxy-Benzyl)-9-Pent-4-Ylnyl-9h-Purin-6-Ylamine
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Identification
- Generic Name
- 8-(2-Chloro-3,4,5-Trimethoxy-Benzyl)-9-Pent-4-Ylnyl-9h-Purin-6-Ylamine
- DrugBank Accession Number
- DB04505
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 415.873
Monoisotopic: 415.141117302 - Chemical Formula
- C20H22ClN5O3
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UHeat shock protein HSP 90-alpha 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 6-aminopurines. These are purines that carry an amino group at position 6. 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
- 6-aminopurines
- Alternative Parents
- Phenoxy compounds / Methoxybenzenes / Anisoles / Alkyl aryl ethers / Aminopyrimidines and derivatives / Chlorobenzenes / N-substituted imidazoles / Imidolactams / Aryl chlorides / Heteroaromatic compounds show 6 more
- Substituents
- 6-aminopurine / Acetylide / Alkyl aryl ether / Amine / Aminopyrimidine / Anisole / Aromatic heteropolycyclic compound / Aryl chloride / Aryl halide / Azacycle show 23 more
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- WUJFGZAAFADPSF-UHFFFAOYSA-N
- InChI
- InChI=1S/C20H22ClN5O3/c1-5-6-7-8-26-14(25-16-19(22)23-11-24-20(16)26)10-12-9-13(27-2)17(28-3)18(29-4)15(12)21/h1,9,11H,6-8,10H2,2-4H3,(H2,22,23,24)
- IUPAC Name
- 8-[(2-chloro-3,4,5-trimethoxyphenyl)methyl]-9-(pent-4-yn-1-yl)-9H-purin-6-amine
- SMILES
- COC1=C(OC)C(OC)=C(Cl)C(CC2=NC3=C(N)N=CN=C3N2CCCC#C)=C1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 448971
- PubChem Substance
- 46504485
- ChemSpider
- 395619
- BindingDB
- 15380
- ChEMBL
- CHEMBL326523
- ZINC
- ZINC000005853200
- PDBe Ligand
- PU9
- PDB Entries
- 1uye
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 0.0241 mg/mL ALOGPS logP 2.93 ALOGPS logP 2.74 Chemaxon logS -4.2 ALOGPS pKa (Strongest Acidic) 18.56 Chemaxon pKa (Strongest Basic) 3.7 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 7 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 97.31 Å2 Chemaxon Rotatable Bond Count 8 Chemaxon Refractivity 111.79 m3·mol-1 Chemaxon Polarizability 42.98 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 Yes Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.991 Blood Brain Barrier + 0.9692 Caco-2 permeable + 0.5498 P-glycoprotein substrate Substrate 0.6234 P-glycoprotein inhibitor I Non-inhibitor 0.7559 P-glycoprotein inhibitor II Inhibitor 0.7437 Renal organic cation transporter Inhibitor 0.509 CYP450 2C9 substrate Non-substrate 0.8714 CYP450 2D6 substrate Non-substrate 0.7282 CYP450 3A4 substrate Substrate 0.6759 CYP450 1A2 substrate Inhibitor 0.6109 CYP450 2C9 inhibitor Inhibitor 0.5393 CYP450 2D6 inhibitor Inhibitor 0.5999 CYP450 2C19 inhibitor Inhibitor 0.6683 CYP450 3A4 inhibitor Inhibitor 0.8618 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.8847 Ames test Non AMES toxic 0.5186 Carcinogenicity Non-carcinogens 0.8915 Biodegradation Not ready biodegradable 1.0 Rat acute toxicity 2.4618 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.6804 hERG inhibition (predictor II) Inhibitor 0.5687
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-014i-0000900000-1cff9de163973d565e7b Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-03di-0001900000-9070ad7ec38d3bca08ad Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-014i-1001900000-40659544e7276d93e613 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-00lr-2009000000-e7f4afd4a8eef54d0609 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0feg-1109100000-f30556aec0913518b29a Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-001i-3219000000-148c261f6c2564dbdb7b 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]- 194.98357 predictedDeepCCS 1.0 (2019) [M+H]+ 197.34154 predictedDeepCCS 1.0 (2019) [M+Na]+ 204.16432 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsHeat shock protein HSP 90-alpha
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Tpr domain binding
- Specific Function
- Molecular chaperone that promotes the maturation, structural maintenance and proper regulation of specific target proteins involved for instance in cell cycle control and signal transduction. Under...
- Gene Name
- HSP90AA1
- Uniprot ID
- P07900
- Uniprot Name
- Heat shock protein HSP 90-alpha
- Molecular Weight
- 84659.015 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 June 13, 2005 13:24 / Updated at June 12, 2020 16:52