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

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Contraindications & Blackbox Warnings
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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UCyclin-dependent kinase 2Not AvailableHumans
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
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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
PubChem Compound
6918852
PubChem Substance
99444565
ChemSpider
5294043
BindingDB
12621
ChEMBL
CHEMBL384304
ZINC
ZINC000013983251
PDBe Ligand
LIA
PDB Entries
2fvd

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
1CompletedTreatmentNeoplastic Disease1

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
PropertyValueSource
Water Solubility0.172 mg/mLALOGPS
logP1.57ALOGPS
logP0.95Chemaxon
logS-3.4ALOGPS
pKa (Strongest Acidic)14.54Chemaxon
pKa (Strongest Basic)6.01Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count8Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area127.51 Å2Chemaxon
Rotatable Bond Count5Chemaxon
Refractivity108.67 m3·mol-1Chemaxon
Polarizability42.29 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+1.0
Blood Brain Barrier+0.5525
Caco-2 permeable-0.5605
P-glycoprotein substrateSubstrate0.7401
P-glycoprotein inhibitor INon-inhibitor0.6475
P-glycoprotein inhibitor IINon-inhibitor0.9235
Renal organic cation transporterNon-inhibitor0.7407
CYP450 2C9 substrateNon-substrate0.8115
CYP450 2D6 substrateNon-substrate0.783
CYP450 3A4 substrateSubstrate0.5169
CYP450 1A2 substrateNon-inhibitor0.7708
CYP450 2C9 inhibitorNon-inhibitor0.7425
CYP450 2D6 inhibitorNon-inhibitor0.8068
CYP450 2C19 inhibitorNon-inhibitor0.7093
CYP450 3A4 inhibitorNon-inhibitor0.9262
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.8434
Ames testNon AMES toxic0.6018
CarcinogenicityNon-carcinogens0.8441
BiodegradationNot ready biodegradable0.9881
Rat acute toxicity2.4847 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.8397
hERG inhibition (predictor II)Inhibitor0.6381
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Targets

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Details
1. Cyclin-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
  1. 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