RO-4584820
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Identification
- Generic Name
- RO-4584820
- DrugBank Accession Number
- DB08094
- Background
Not Available
- Type
- Small Molecule
- Groups
- Investigational
- Structure
- Weight
- Average: 441.452
Monoisotopic: 441.128231285 - Chemical Formula
- C18H21F2N5O4S
- Synonyms
- Not Available
- External IDs
- R 547
- R-547
- RG-547
- Ro 4584820
- RO-4584820
- RO4584820
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 UCyclin-dependent kinase 2 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 aryl-phenylketones. These are aromatic compounds containing a ketone substituted by one aryl group, and a phenyl group.
- Kingdom
- Organic compounds
- Super Class
- Organic oxygen compounds
- Class
- Organooxygen compounds
- Sub Class
- Carbonyl compounds
- Direct Parent
- Aryl-phenylketones
- Alternative Parents
- Pyrimidinecarboxylic acids and derivatives / Anisoles / Benzoyl derivatives / Phenoxy compounds / Methoxybenzenes / Alkyl aryl ethers / Aminopyrimidines and derivatives / Secondary alkylarylamines / Fluorobenzenes / Aryl fluorides show 14 more
- Substituents
- Alkyl aryl ether / Amine / Aminopyrimidine / Anisole / Aromatic heteromonocyclic compound / Aryl fluoride / Aryl halide / Aryl-phenylketone / Azacycle / Benzenoid show 32 more
- Molecular Framework
- Aromatic heteromonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- T61871RKRI
- CAS number
- 741713-40-6
- InChI Key
- JRNJNYBQQYBCLE-UHFFFAOYSA-N
- InChI
- InChI=1S/C18H21F2N5O4S/c1-29-13-4-3-12(19)15(20)14(13)16(26)11-9-22-18(24-17(11)21)23-10-5-7-25(8-6-10)30(2,27)28/h3-4,9-10H,5-8H2,1-2H3,(H3,21,22,23,24)
- IUPAC Name
- 5-(2,3-difluoro-6-methoxybenzoyl)-N2-(1-methanesulfonylpiperidin-4-yl)pyrimidine-2,4-diamine
- SMILES
- COC1=CC=C(F)C(F)=C1C(=O)C1=CN=C(NC2CCN(CC2)S(C)(=O)=O)N=C1N
References
- General References
- Not Available
- External Links
- PubChem Compound
- 6918852
- PubChem Substance
- 99444565
- ChemSpider
- 5294043
- BindingDB
- 12621
- ChEMBL
- CHEMBL384304
- ZINC
- ZINC000013983251
- PDBe Ligand
- LIA
- PDB Entries
- 2fvd
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 0.172 mg/mL ALOGPS logP 1.57 ALOGPS logP 0.95 Chemaxon logS -3.4 ALOGPS pKa (Strongest Acidic) 14.54 Chemaxon pKa (Strongest Basic) 6.01 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 8 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 127.51 Å2 Chemaxon Rotatable Bond Count 5 Chemaxon Refractivity 108.67 m3·mol-1 Chemaxon Polarizability 42.29 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 No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 1.0 Blood Brain Barrier + 0.5525 Caco-2 permeable - 0.5605 P-glycoprotein substrate Substrate 0.7401 P-glycoprotein inhibitor I Non-inhibitor 0.6475 P-glycoprotein inhibitor II Non-inhibitor 0.9235 Renal organic cation transporter Non-inhibitor 0.7407 CYP450 2C9 substrate Non-substrate 0.8115 CYP450 2D6 substrate Non-substrate 0.783 CYP450 3A4 substrate Substrate 0.5169 CYP450 1A2 substrate Non-inhibitor 0.7708 CYP450 2C9 inhibitor Non-inhibitor 0.7425 CYP450 2D6 inhibitor Non-inhibitor 0.8068 CYP450 2C19 inhibitor Non-inhibitor 0.7093 CYP450 3A4 inhibitor Non-inhibitor 0.9262 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.8434 Ames test Non AMES toxic 0.6018 Carcinogenicity Non-carcinogens 0.8441 Biodegradation Not ready biodegradable 0.9881 Rat acute toxicity 2.4847 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.8397 hERG inhibition (predictor II) Inhibitor 0.6381
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-006x-0000900000-0492902d38d4e56f7686 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0006-0000900000-3999cb9c6576aad5a304 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0006-0100900000-97d804b894306558b507 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0006-0223900000-dbad54a4e03f85accedd Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0002-3329600000-e08f7264895b107e008c Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-004i-6449200000-feb80c52f1e1aec1be27 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]- 200.09938 predictedDeepCCS 1.0 (2019) [M+H]+ 202.45738 predictedDeepCCS 1.0 (2019) [M+Na]+ 208.55052 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsCyclin-dependent kinase 2
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Metal ion binding
- Specific Function
- Serine/threonine-protein kinase involved in the control of the cell cycle; essential for meiosis, but dispensable for mitosis. Phosphorylates CTNNB1, USP37, p53/TP53, NPM1, CDK7, RB1, BRCA2, MYC, N...
- Gene Name
- CDK2
- Uniprot ID
- P24941
- Uniprot Name
- Cyclin-dependent kinase 2
- Molecular Weight
- 33929.215 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 21:28 / Updated at June 12, 2020 16:52