4-{2-[(7-amino-2-furan-2-yl[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl)amino]ethyl}phenol
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Identification
- Generic Name
- 4-{2-[(7-amino-2-furan-2-yl[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl)amino]ethyl}phenol
- DrugBank Accession Number
- DB08770
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 337.336
Monoisotopic: 337.128722759 - Chemical Formula
- C16H15N7O2
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UAdenosine receptor A2a 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 1,3,5-triazine-2,4-diamines. These are aromatic compounds containing a 1,3,5-triazine ring which is 2,4-disusbtituted wit amine groups.
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Triazines
- Sub Class
- Aminotriazines
- Direct Parent
- 1,3,5-triazine-2,4-diamines
- Alternative Parents
- Secondary alkylarylamines / N-aliphatic s-triazines / 1-hydroxy-2-unsubstituted benzenoids / Benzene and substituted derivatives / 1,3,5-triazines / Triazoles / Heteroaromatic compounds / Furans / Oxacyclic compounds / Azacyclic compounds show 4 more
- Substituents
- 1,2,4-triazole / 1,3,5-triazine / 1-hydroxy-2-unsubstituted benzenoid / 2,4-diamine-s-triazine / Amine / Aromatic heteropolycyclic compound / Azacycle / Azole / Benzenoid / Furan show 14 more
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- 5NIC36BO71
- CAS number
- Not Available
- InChI Key
- PWTBZOIUWZOPFT-UHFFFAOYSA-N
- InChI
- InChI=1S/C16H15N7O2/c17-14-20-15(18-8-7-10-3-5-11(24)6-4-10)21-16-19-13(22-23(14)16)12-2-1-9-25-12/h1-6,9,24H,7-8H2,(H3,17,18,19,20,21,22)
- IUPAC Name
- 4-(2-{[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]amino}ethyl)phenol
- SMILES
- NC1=NC(NCCC2=CC=C(O)C=C2)=NC2=NC(=NN12)C1=CC=CO1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 176407
- PubChem Substance
- 99445241
- ChemSpider
- 153646
- BindingDB
- 21190
- ChEBI
- 92361
- ChEMBL
- CHEMBL113142
- ZINC
- ZINC000000005258
- Guide to Pharmacology
- GtP Drug Page
- PDBe Ligand
- ZMA
- PDB Entries
- 3pwh / 3vg9 / 3vga / 4eiy / 5iu4 / 5jtb / 5k2a / 5k2b / 5k2c / 5k2d … show 19 more
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 0.248 mg/mL ALOGPS logP 2.83 ALOGPS logP 2.93 Chemaxon logS -3.1 ALOGPS pKa (Strongest Acidic) 10.25 Chemaxon pKa (Strongest Basic) 1.48 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 7 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 127.39 Å2 Chemaxon Rotatable Bond Count 5 Chemaxon Refractivity 116.24 m3·mol-1 Chemaxon Polarizability 35.44 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 + 1.0 Blood Brain Barrier + 0.8773 Caco-2 permeable - 0.6063 P-glycoprotein substrate Non-substrate 0.5145 P-glycoprotein inhibitor I Non-inhibitor 0.8963 P-glycoprotein inhibitor II Inhibitor 0.6524 Renal organic cation transporter Non-inhibitor 0.687 CYP450 2C9 substrate Non-substrate 0.8537 CYP450 2D6 substrate Non-substrate 0.7679 CYP450 3A4 substrate Non-substrate 0.5912 CYP450 1A2 substrate Inhibitor 0.9107 CYP450 2C9 inhibitor Non-inhibitor 0.6073 CYP450 2D6 inhibitor Inhibitor 0.8932 CYP450 2C19 inhibitor Non-inhibitor 0.9026 CYP450 3A4 inhibitor Inhibitor 0.796 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.5758 Ames test Non AMES toxic 0.5414 Carcinogenicity Non-carcinogens 0.8031 Biodegradation Not ready biodegradable 1.0 Rat acute toxicity 2.4341 LD50, mol/kg Not applicable hERG inhibition (predictor I) Strong inhibitor 0.6334 hERG inhibition (predictor II) Non-inhibitor 0.7217
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-000i-0009000000-bfdb7752f783feac917d Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-000i-0009000000-5908594c040d72a7edf2 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-014r-0189000000-c6e65a2a04dd52dcc069 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0g29-1693000000-c60ccae69373b25ece97 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-000i-0978000000-058cf58b7c1a39adb981 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-006x-2972000000-8e67c87b62b8d2b91cfb 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]- 184.9233974 predictedDarkChem Lite v0.1.0 [M-H]- 173.95804 predictedDeepCCS 1.0 (2019) [M+H]+ 184.6454974 predictedDarkChem Lite v0.1.0 [M+H]+ 176.31602 predictedDeepCCS 1.0 (2019) [M+Na]+ 185.4313974 predictedDarkChem Lite v0.1.0 [M+Na]+ 184.22624 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsAdenosine receptor A2a
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Identical protein binding
- Specific Function
- Receptor for adenosine. The activity of this receptor is mediated by G proteins which activate adenylyl cyclase.
- Gene Name
- ADORA2A
- Uniprot ID
- P29274
- Uniprot Name
- Adenosine receptor A2a
- Molecular Weight
- 44706.925 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 21:34 / Updated at June 12, 2020 16:52