8-BENZO[1,3]DIOXOL-,5-YLMETHYL-9-BUTYL-9H-
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Identification
- Generic Name
- 8-BENZO[1,3]DIOXOL-,5-YLMETHYL-9-BUTYL-9H-
- DrugBank Accession Number
- DB08436
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 325.3651
Monoisotopic: 325.153874877 - Chemical Formula
- C17H19N5O2
- 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
- Benzodioxoles / Aminopyrimidines and derivatives / N-substituted imidazoles / Imidolactams / Benzenoids / Heteroaromatic compounds / Oxacyclic compounds / Azacyclic compounds / Acetals / Primary amines show 2 more
- Substituents
- 6-aminopurine / Acetal / Amine / Aminopyrimidine / Aromatic heteropolycyclic compound / Azacycle / Azole / Benzenoid / Benzodioxole / Heteroaromatic compound show 12 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
- JCDXXNIRWRRGBX-UHFFFAOYSA-N
- InChI
- InChI=1S/C17H19N5O2/c1-2-3-6-22-14(21-15-16(18)19-9-20-17(15)22)8-11-4-5-12-13(7-11)24-10-23-12/h4-5,7,9H,2-3,6,8,10H2,1H3,(H2,18,19,20)
- IUPAC Name
- 8-[(2H-1,3-benzodioxol-5-yl)methyl]-9-butyl-9H-purin-6-amine
- SMILES
- CCCCN1C(CC2=CC3=C(OCO3)C=C2)=NC2=C(N)N=CN=C12
References
- General References
- Not Available
- External Links
- PubChem Compound
- 448968
- PubChem Substance
- 99444907
- ChemSpider
- 395616
- BindingDB
- 15377
- ChEMBL
- CHEMBL326564
- ZINC
- ZINC000003832017
- PDBe Ligand
- PU6
- PDB Entries
- 1uy9
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 0.204 mg/mL ALOGPS logP 2.94 ALOGPS logP 2.6 Chemaxon logS -3.2 ALOGPS pKa (Strongest Acidic) 18.56 Chemaxon pKa (Strongest Basic) 3.71 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 6 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 88.08 Å2 Chemaxon Rotatable Bond Count 5 Chemaxon Refractivity 90.3 m3·mol-1 Chemaxon Polarizability 35.02 Å3 Chemaxon Number of Rings 4 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 + 0.9974 Blood Brain Barrier + 0.9503 Caco-2 permeable + 0.5 P-glycoprotein substrate Substrate 0.6554 P-glycoprotein inhibitor I Non-inhibitor 0.7342 P-glycoprotein inhibitor II Non-inhibitor 0.6398 Renal organic cation transporter Inhibitor 0.5 CYP450 2C9 substrate Non-substrate 0.9009 CYP450 2D6 substrate Non-substrate 0.7683 CYP450 3A4 substrate Non-substrate 0.5608 CYP450 1A2 substrate Inhibitor 0.7822 CYP450 2C9 inhibitor Non-inhibitor 0.7445 CYP450 2D6 inhibitor Inhibitor 0.8964 CYP450 2C19 inhibitor Non-inhibitor 0.528 CYP450 3A4 inhibitor Inhibitor 0.9059 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.9079 Ames test AMES toxic 0.5663 Carcinogenicity Non-carcinogens 0.8815 Biodegradation Not ready biodegradable 0.9674 Rat acute toxicity 2.5312 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.7031 hERG inhibition (predictor II) Non-inhibitor 0.6612
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-0019000000-aab9a60c3dfb68c443c6 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-00di-0019000000-c71f994b2d5d7a9562f1 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-002b-0089000000-ab8b751eee4e5b6934f4 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-00dl-0179000000-200f9283b041528b0a2c Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-052e-0191000000-a399526532ce2a2890a1 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0zfs-1890000000-0f9270272fc0d9cef3b3 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]- 174.22362 predictedDeepCCS 1.0 (2019) [M+H]+ 176.58162 predictedDeepCCS 1.0 (2019) [M+Na]+ 183.07207 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 September 15, 2010 21:31 / Updated at June 12, 2020 16:52