O6-(R)-ROSCOVITINE, R-2-(6-BENZYLOXY-9-ISOPROPYL-9H-PURIN-2-YLAMINO)-BUTAN-1-OL
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Identification
- Generic Name
- O6-(R)-ROSCOVITINE, R-2-(6-BENZYLOXY-9-ISOPROPYL-9H-PURIN-2-YLAMINO)-BUTAN-1-OL
- DrugBank Accession Number
- DB04770
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 355.4341
Monoisotopic: 355.200825069 - Chemical Formula
- C19H25N5O2
- Synonyms
- Not Available
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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- Pharmacodynamics
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
- Not Available
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as hypoxanthines. These are compounds containing the purine derivative 1H-purin-6(9H)-one. 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
- Hypoxanthines
- Alternative Parents
- Secondary alkylarylamines / Aminopyrimidines and derivatives / Alkyl aryl ethers / N-substituted imidazoles / Benzene and substituted derivatives / Heteroaromatic compounds / Azacyclic compounds / Primary alcohols / Organopnictogen compounds / Hydrocarbon derivatives
- Substituents
- Alcohol / Alkyl aryl ether / Amine / Aminopyrimidine / Aromatic heteropolycyclic compound / Azacycle / Azole / Benzenoid / Ether / Heteroaromatic compound
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- HGADNQLEUZSUEJ-OAHLLOKOSA-N
- InChI
- InChI=1S/C19H25N5O2/c1-4-15(10-25)21-19-22-17-16(20-12-24(17)13(2)3)18(23-19)26-11-14-8-6-5-7-9-14/h5-9,12-13,15,25H,4,10-11H2,1-3H3,(H,21,22,23)/t15-/m1/s1
- IUPAC Name
- (2R)-2-{[6-(benzyloxy)-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(OCC2=CC=CC=C2)=N1
References
- General References
- Not Available
- External Links
- PDB Entries
- 1yhj
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 0.17 mg/mL ALOGPS logP 3.23 ALOGPS logP 3.26 Chemaxon logS -3.3 ALOGPS pKa (Strongest Acidic) 13.99 Chemaxon pKa (Strongest Basic) 3.98 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 6 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 85.09 Å2 Chemaxon Rotatable Bond Count 8 Chemaxon Refractivity 102.41 m3·mol-1 Chemaxon Polarizability 39.45 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 + 0.691 Caco-2 permeable - 0.6534 P-glycoprotein substrate Substrate 0.7146 P-glycoprotein inhibitor I Non-inhibitor 0.7782 P-glycoprotein inhibitor II Non-inhibitor 0.9614 Renal organic cation transporter Non-inhibitor 0.8521 CYP450 2C9 substrate Non-substrate 0.7957 CYP450 2D6 substrate Non-substrate 0.7439 CYP450 3A4 substrate Substrate 0.5457 CYP450 1A2 substrate Inhibitor 0.622 CYP450 2C9 inhibitor Inhibitor 0.5088 CYP450 2D6 inhibitor Non-inhibitor 0.6606 CYP450 2C19 inhibitor Non-inhibitor 0.7961 CYP450 3A4 inhibitor Inhibitor 0.63 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.794 Ames test Non AMES toxic 0.6376 Carcinogenicity Non-carcinogens 0.8552 Biodegradation Not ready biodegradable 0.9785 Rat acute toxicity 2.4604 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9108 hERG inhibition (predictor II) Non-inhibitor 0.5983
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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1. DetailsPyridoxal kinase
- 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