3-(2-CHLOROPHENYL)-1-(2-{[(1S)-2-HYDROXY-1,2-DIMETHYLPROPYL]AMINO}PYRIMIDIN-4-YL)-1-(4-METHOXYPHENYL)UREA
Identification
- Generic Name
- 3-(2-CHLOROPHENYL)-1-(2-{[(1S)-2-HYDROXY-1,2-DIMETHYLPROPYL]AMINO}PYRIMIDIN-4-YL)-1-(4-METHOXYPHENYL)UREA
- DrugBank Accession Number
- DB08095
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for 3-(2-CHLOROPHENYL)-1-(2-{[(1S)-2-HYDROXY-1,2-DIMETHYLPROPYL]AMINO}PYRIMIDIN-4-YL)-1-(4-METHOXYPHENYL)UREA (DB08095)
- Weight
- Average: 455.937
Monoisotopic: 455.17241743 - Chemical Formula
- C23H26ClN5O3
- 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
Avoid life-threatening adverse drug eventsImprove clinical decision support with information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events & improve clinical decision support.- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UMitogen-activated protein kinase 14 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 n-phenylureas. These are compounds containing a N-phenylurea moiety, which is structurally characterized by a phenyl group linked to one nitrogen atom of a urea group.
- Kingdom
- Organic compounds
- Super Class
- Benzenoids
- Class
- Benzene and substituted derivatives
- Sub Class
- N-phenylureas
- Direct Parent
- N-phenylureas
- Alternative Parents
- Methoxyanilines / Phenoxy compounds / Anisoles / Methoxybenzenes / Secondary alkylarylamines / Alkyl aryl ethers / Aminopyrimidines and derivatives / Chlorobenzenes / Imidolactams / Aryl chlorides show 9 more
- Substituents
- Alcohol / Alkyl aryl ether / Amine / Aminopyrimidine / Anisole / Aromatic heteromonocyclic compound / Aryl chloride / Aryl halide / Azacycle / Carbonic acid derivative show 26 more
- Molecular Framework
- Aromatic heteromonocyclic compounds
- External Descriptors
- ureas, aminopyrimidine, monochlorobenzenes, ethanolamines (CHEBI:47539)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- ZWYFTKPEHRQCCW-HNNXBMFYSA-N
- InChI
- InChI=1S/C23H26ClN5O3/c1-15(23(2,3)31)26-21-25-14-13-20(28-21)29(16-9-11-17(32-4)12-10-16)22(30)27-19-8-6-5-7-18(19)24/h5-15,31H,1-4H3,(H,27,30)(H,25,26,28)/t15-/m0/s1
- IUPAC Name
- 3-(2-chlorophenyl)-1-(2-{[(2S)-3-hydroxy-3-methylbutan-2-yl]amino}pyrimidin-4-yl)-1-(4-methoxyphenyl)urea
- SMILES
- [H][C@@](C)(NC1=NC=CC(=N1)N(C(=O)NC1=CC=CC=C1Cl)C1=CC=C(OC)C=C1)C(C)(C)O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 6540299
- PubChem Substance
- 99444566
- ChemSpider
- 5022697
- BindingDB
- 50411056
- ChEMBL
- CHEMBL379760
- ZINC
- ZINC000016052060
- PDBe Ligand
- LIB
- PDB Entries
- 2ghl
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 0.0184 mg/mL ALOGPS logP 3.78 ALOGPS logP 4.33 Chemaxon logS -4.4 ALOGPS pKa (Strongest Acidic) 10.61 Chemaxon pKa (Strongest Basic) 2.55 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 6 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 99.61 Å2 Chemaxon Rotatable Bond Count 7 Chemaxon Refractivity 127.1 m3·mol-1 Chemaxon Polarizability 46.38 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 + 0.9705 Blood Brain Barrier - 0.6752 Caco-2 permeable - 0.5101 P-glycoprotein substrate Non-substrate 0.5222 P-glycoprotein inhibitor I Non-inhibitor 0.8706 P-glycoprotein inhibitor II Non-inhibitor 0.8797 Renal organic cation transporter Non-inhibitor 0.9128 CYP450 2C9 substrate Non-substrate 0.7153 CYP450 2D6 substrate Non-substrate 0.8171 CYP450 3A4 substrate Substrate 0.6003 CYP450 1A2 substrate Non-inhibitor 0.5172 CYP450 2C9 inhibitor Non-inhibitor 0.6858 CYP450 2D6 inhibitor Non-inhibitor 0.9081 CYP450 2C19 inhibitor Non-inhibitor 0.5085 CYP450 3A4 inhibitor Non-inhibitor 0.6456 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.6183 Ames test Non AMES toxic 0.7586 Carcinogenicity Non-carcinogens 0.8141 Biodegradation Not ready biodegradable 1.0 Rat acute toxicity 2.2640 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.971 hERG inhibition (predictor II) Non-inhibitor 0.5767
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
- Protein serine/threonine kinase activity
- Specific Function
- Serine/threonine kinase which acts as an essential component of the MAP kinase signal transduction pathway. MAPK14 is one of the four p38 MAPKs which play an important role in the cascades of cellu...
- Gene Name
- MAPK14
- Uniprot ID
- Q16539
- Uniprot Name
- Mitogen-activated protein kinase 14
- Molecular Weight
- 41292.885 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