9-Butyl-8-(2-Chloro-3,4,5-Trimethoxy-Benzyl)-9h-Purin-6-Ylamine
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Identification
- Generic Name
- 9-Butyl-8-(2-Chloro-3,4,5-Trimethoxy-Benzyl)-9h-Purin-6-Ylamine
- DrugBank Accession Number
- DB03504
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 405.879
Monoisotopic: 405.156767366 - Chemical Formula
- C19H24ClN5O3
- 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 / Chlorobenzenes / Aminopyrimidines and derivatives / Alkyl aryl ethers / N-substituted imidazoles / Imidolactams / Aryl chlorides / Heteroaromatic compounds show 5 more
- Substituents
- 6-aminopurine / Alkyl aryl ether / Amine / Aminopyrimidine / Anisole / Aromatic heteropolycyclic compound / Aryl chloride / Aryl halide / Azacycle / Azole show 22 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
- IVPCTHKPOPQMSX-UHFFFAOYSA-N
- InChI
- InChI=1S/C19H24ClN5O3/c1-5-6-7-25-13(24-15-18(21)22-10-23-19(15)25)9-11-8-12(26-2)16(27-3)17(28-4)14(11)20/h8,10H,5-7,9H2,1-4H3,(H2,21,22,23)
- IUPAC Name
- 9-butyl-8-[(2-chloro-3,4,5-trimethoxyphenyl)methyl]-9H-purin-6-amine
- SMILES
- CCCCN1C(CC2=CC(OC)=C(OC)C(OC)=C2Cl)=NC2=C(N)N=CN=C12
References
- General References
- Not Available
- External Links
- PubChem Compound
- 448970
- PubChem Substance
- 46508678
- ChemSpider
- 395618
- BindingDB
- 15379
- ChEMBL
- CHEMBL112896
- ZINC
- ZINC000003832020
- PDBe Ligand
- PU8
- PDB Entries
- 1uyd
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 0.0283 mg/mL ALOGPS logP 3.75 ALOGPS logP 3.1 Chemaxon logS -4.2 ALOGPS pKa (Strongest Acidic) 18.56 Chemaxon pKa (Strongest Basic) 3.71 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 108.73 m3·mol-1 Chemaxon Polarizability 42.5 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 + 1.0 Blood Brain Barrier + 0.9494 Caco-2 permeable + 0.5723 P-glycoprotein substrate Substrate 0.7532 P-glycoprotein inhibitor I Non-inhibitor 0.7176 P-glycoprotein inhibitor II Inhibitor 0.5519 Renal organic cation transporter Non-inhibitor 0.5214 CYP450 2C9 substrate Non-substrate 0.8857 CYP450 2D6 substrate Non-substrate 0.7714 CYP450 3A4 substrate Substrate 0.6494 CYP450 1A2 substrate Inhibitor 0.5494 CYP450 2C9 inhibitor Non-inhibitor 0.5781 CYP450 2D6 inhibitor Inhibitor 0.7232 CYP450 2C19 inhibitor Inhibitor 0.5629 CYP450 3A4 inhibitor Non-inhibitor 0.6525 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.7376 Ames test Non AMES toxic 0.5127 Carcinogenicity Non-carcinogens 0.8769 Biodegradation Not ready biodegradable 1.0 Rat acute toxicity 2.5395 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.7572 hERG inhibition (predictor II) Non-inhibitor 0.5399
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0a4i-0000900000-91d5918e43137d64ea55 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0udi-0000900000-28e14f989b13efa0f816 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-00e9-3109000000-32a73790872a58d11bec Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0a4i-0001900000-9e4073c0ae18ca247eca Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-03k9-0009000000-66300e47e73b7461dd0f Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-001i-3439000000-38c3a6061301ff878e09 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]- 184.4694 predictedDeepCCS 1.0 (2019) [M+H]+ 186.82741 predictedDeepCCS 1.0 (2019) [M+Na]+ 194.66331 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