Identification
- Generic Name
- (2R)-2-({6-[benzyl(methyl)amino]-9-isopropyl-9H-purin-2-yl}amino)butan-1-ol
- DrugBank Accession Number
- DB04776
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for (2R)-2-({6-[benzyl(methyl)amino]-9-isopropyl-9H-purin-2-yl}amino)butan-1-ol (DB04776)
- Weight
- Average: 368.4759
Monoisotopic: 368.232459548 - Chemical Formula
- C20H28N6O
- Synonyms
- (2R)-2-({6-[Benzyl(methyl)amino]-9-isopropyl-9H-purin-2-yl}amino)-1-butanol
- Aftin-4
Pharmacology
- Indication
Not Available
Reduce drug development failure ratesBuild, train, & validate machine-learning modelswith evidence-based and structured datasets.Build, train, & validate predictive machine-learning models with structured datasets.- Contraindications & Blackbox Warnings
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Not Available
- Mechanism of action
Target Actions Organism UPyridoxal kinase 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/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
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as 6-alkylaminopurines. These are compounds that contain an alkylamine group attached at the 6-position of a purine. 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-alkylaminopurines
- Alternative Parents
- Dialkylarylamines / Benzylamines / Secondary alkylarylamines / Aminopyrimidines and derivatives / N-substituted imidazoles / Imidolactams / Heteroaromatic compounds / Azacyclic compounds / Primary alcohols / Organopnictogen compounds show 1 more
- Substituents
- 6-alkylaminopurine / Alcohol / Amine / Aminopyrimidine / Aromatic heteropolycyclic compound / Azacycle / Azole / Benzenoid / Benzylamine / Dialkylarylamine show 15 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
- YPYWONAECUVKHY-MRXNPFEDSA-N
- InChI
- InChI=1S/C20H28N6O/c1-5-16(12-27)22-20-23-18(25(4)11-15-9-7-6-8-10-15)17-19(24-20)26(13-21-17)14(2)3/h6-10,13-14,16,27H,5,11-12H2,1-4H3,(H,22,23,24)/t16-/m1/s1
- IUPAC Name
- (2R)-2-({6-[benzyl(methyl)amino]-9-(propan-2-yl)-9H-purin-2-yl}amino)butan-1-ol
- SMILES
- [H][C@@](CC)(CO)NC1=NC2=C(N=CN2C(C)C)C(=N1)N(C)CC1=CC=CC=C1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 5289296
- PubChem Substance
- 46506238
- ChemSpider
- 4451290
- BindingDB
- 10909
- ChEMBL
- CHEMBL1235702
- ZINC
- ZINC000012504508
- PDBe Ligand
- RMC
- PDB Entries
- 1ygj
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 0.24 mg/mL ALOGPS logP 3.45 ALOGPS logP 3.53 Chemaxon logS -3.2 ALOGPS pKa (Strongest Acidic) 14.32 Chemaxon pKa (Strongest Basic) 5.06 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 6 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 79.1 Å2 Chemaxon Rotatable Bond Count 8 Chemaxon Refractivity 110.38 m3·mol-1 Chemaxon Polarizability 42.15 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 - 0.5345 Caco-2 permeable - 0.5799 P-glycoprotein substrate Substrate 0.8705 P-glycoprotein inhibitor I Non-inhibitor 0.8153 P-glycoprotein inhibitor II Non-inhibitor 0.9217 Renal organic cation transporter Non-inhibitor 0.7503 CYP450 2C9 substrate Non-substrate 0.8463 CYP450 2D6 substrate Non-substrate 0.7628 CYP450 3A4 substrate Non-substrate 0.5059 CYP450 1A2 substrate Inhibitor 0.77 CYP450 2C9 inhibitor Inhibitor 0.5665 CYP450 2D6 inhibitor Inhibitor 0.7374 CYP450 2C19 inhibitor Non-inhibitor 0.9045 CYP450 3A4 inhibitor Non-inhibitor 0.7282 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9172 Ames test Non AMES toxic 0.5774 Carcinogenicity Non-carcinogens 0.8847 Biodegradation Not ready biodegradable 0.9727 Rat acute toxicity 2.7053 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.7587 hERG inhibition (predictor II) Non-inhibitor 0.5529
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key 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
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- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Zinc ion binding
- Specific Function
- Required for synthesis of pyridoxal-5-phosphate from vitamin B6.
- Gene Name
- PDXK
- Uniprot ID
- O00764
- Uniprot Name
- Pyridoxal kinase
- Molecular Weight
- 35102.105 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 11, 2007 17:49 / Updated at June 12, 2020 16:52