Purvalanol A
Star0
Explore a selection of our essential drug information below, or:
Identification
- Generic Name
- Purvalanol A
- DrugBank Accession Number
- DB04751
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 388.894
Monoisotopic: 388.177837159 - Chemical Formula
- C19H25ClN6O
- Synonyms
- 2-(1R-Isopropyl-2-hydroxyethylamino)-6-(3-chloroanilino)-9-isopropylpurine
- Purv
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
- Prevent Adverse Drug Events TodayTap into our Clinical API for life-saving information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events with our Clinical API
- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UCasein kinase I isoform gamma-3 Not Available Humans URibosomal protein S6 kinase alpha-1 Not Available Humans UProto-oncogene tyrosine-protein kinase Src 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
- 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
- Aniline and substituted anilines / Secondary alkylarylamines / Chlorobenzenes / Aminopyrimidines and derivatives / N-substituted imidazoles / Imidolactams / Aryl chlorides / Heteroaromatic compounds / Azacyclic compounds / Primary alcohols show 3 more
- Substituents
- 6-aminopurine / Alcohol / Amine / Aminopyrimidine / Aniline or substituted anilines / Aromatic heteropolycyclic compound / Aryl chloride / Aryl halide / Azacycle / Azole show 20 more
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- purvalanol (CHEBI:47600)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- YP483E75C4
- CAS number
- 212844-53-6
- InChI Key
- PMXCMJLOPOFPBT-HNNXBMFYSA-N
- InChI
- InChI=1S/C19H25ClN6O/c1-11(2)15(9-27)23-19-24-17(22-14-7-5-6-13(20)8-14)16-18(25-19)26(10-21-16)12(3)4/h5-8,10-12,15,27H,9H2,1-4H3,(H2,22,23,24,25)/t15-/m0/s1
- IUPAC Name
- (2R)-2-({6-[(3-chlorophenyl)amino]-9-(propan-2-yl)-9H-purin-2-yl}amino)-3-methylbutan-1-ol
- SMILES
- [H][C@@](CO)(NC1=NC(NC2=CC=CC(Cl)=C2)=C2N=CN(C(C)C)C2=N1)C(C)C
References
- General References
- Not Available
- External Links
- PubChem Compound
- 456214
- PubChem Substance
- 46506488
- ChemSpider
- 401707
- BindingDB
- 27216
- ChEBI
- 47600
- ChEMBL
- CHEMBL23327
- ZINC
- ZINC000000582575
- Therapeutic Targets Database
- DNC001165
- PDBe Ligand
- P01
- Wikipedia
- CDK_inhibitor
- PDB Entries
- 1yom / 2izu / 2z7s
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 0.0557 mg/mL ALOGPS logP 3.91 ALOGPS logP 4.1 Chemaxon logS -3.8 ALOGPS pKa (Strongest Acidic) 13.9 Chemaxon pKa (Strongest Basic) 3.86 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 6 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 87.89 Å2 Chemaxon Rotatable Bond Count 7 Chemaxon Refractivity 109.1 m3·mol-1 Chemaxon Polarizability 42.26 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 + 0.995 Blood Brain Barrier + 0.6645 Caco-2 permeable - 0.5688 P-glycoprotein substrate Substrate 0.6715 P-glycoprotein inhibitor I Non-inhibitor 0.8071 P-glycoprotein inhibitor II Non-inhibitor 0.5177 Renal organic cation transporter Non-inhibitor 0.7748 CYP450 2C9 substrate Non-substrate 0.7567 CYP450 2D6 substrate Non-substrate 0.8153 CYP450 3A4 substrate Substrate 0.52 CYP450 1A2 substrate Inhibitor 0.9106 CYP450 2C9 inhibitor Inhibitor 0.8949 CYP450 2D6 inhibitor Non-inhibitor 0.923 CYP450 2C19 inhibitor Non-inhibitor 0.9025 CYP450 3A4 inhibitor Inhibitor 0.796 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.7098 Ames test Non AMES toxic 0.6278 Carcinogenicity Non-carcinogens 0.7963 Biodegradation Not ready biodegradable 1.0 Rat acute toxicity 2.5587 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.8067 hERG inhibition (predictor II) Non-inhibitor 0.616
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-bfba557aef2658efcd9e Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-000i-1029000000-f86cd72f3a29ef83ce90 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-000i-0009000000-bc0b21ebb91d48409d98 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-000l-1096000000-0a761762a64d9971eaaf Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-03di-0095000000-9cab371e11cc7681e184 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0a4l-2193000000-887659493fc3e51fa0d5 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]- 190.09933 predictedDeepCCS 1.0 (2019) [M+H]+ 192.4949 predictedDeepCCS 1.0 (2019) [M+Na]+ 198.66682 predictedDeepCCS 1.0 (2019)
Targets
Build, predict & validate machine-learning models
Use our structured and evidence-based datasets to unlock newinsights and accelerate drug research.
Use our structured and evidence-based datasets to unlock new insights and accelerate drug research.
1. DetailsCasein kinase I isoform gamma-3
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Protein serine/threonine kinase activity
- Specific Function
- Serine/threonine-protein kinase. Casein kinases are operationally defined by their preferential utilization of acidic proteins such as caseins as substrates. It can phosphorylate a large number of ...
- Gene Name
- CSNK1G3
- Uniprot ID
- Q9Y6M4
- Uniprot Name
- Casein kinase I isoform gamma-3
- Molecular Weight
- 51388.15 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]
2. DetailsRibosomal protein S6 kinase alpha-1
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Ribosomal protein s6 kinase activity
- Specific Function
- Serine/threonine-protein kinase that acts downstream of ERK (MAPK1/ERK2 and MAPK3/ERK1) signaling and mediates mitogenic and stress-induced activation of the transcription factors CREB1, ETV1/ER81 ...
- Gene Name
- RPS6KA1
- Uniprot ID
- Q15418
- Uniprot Name
- Ribosomal protein S6 kinase alpha-1
- Molecular Weight
- 82722.36 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]
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Sh3/sh2 adaptor activity
- Specific Function
- Non-receptor protein tyrosine kinase which is activated following engagement of many different classes of cellular receptors including immune response receptors, integrins and other adhesion recept...
- Gene Name
- SRC
- Uniprot ID
- P12931
- Uniprot Name
- Proto-oncogene tyrosine-protein kinase Src
- Molecular Weight
- 59834.295 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