1-(5-CHLORO-2,4-DIMETHOXYPHENYL)-3-(5-CYANOPYRAZIN-2-YL)UREA
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Identification
- Generic Name
- 1-(5-CHLORO-2,4-DIMETHOXYPHENYL)-3-(5-CYANOPYRAZIN-2-YL)UREA
- DrugBank Accession Number
- DB07314
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 333.73
Monoisotopic: 333.062866982 - Chemical Formula
- C14H12ClN5O3
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism USerine/threonine-protein kinase Chk1 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 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
- Dimethoxybenzenes / Methoxyanilines / Phenoxy compounds / Anisoles / Alkyl aryl ethers / Chlorobenzenes / Pyrazines / Aryl chlorides / Imidolactams / Heteroaromatic compounds show 8 more
- Substituents
- Alkyl aryl ether / Anisole / Aromatic heteromonocyclic compound / Aryl chloride / Aryl halide / Azacycle / Carbonic acid derivative / Carbonitrile / Carbonyl group / Chlorobenzene show 24 more
- Molecular Framework
- Aromatic heteromonocyclic compounds
- External Descriptors
- ureas, pyrazines, nitrile (CHEBI:47193)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- URQYPXQXSVUVRG-UHFFFAOYSA-N
- InChI
- InChI=1S/C14H12ClN5O3/c1-22-11-4-12(23-2)10(3-9(11)15)19-14(21)20-13-7-17-8(5-16)6-18-13/h3-4,6-7H,1-2H3,(H2,18,19,20,21)
- IUPAC Name
- 1-(5-chloro-2,4-dimethoxyphenyl)-3-(5-cyanopyrazin-2-yl)urea
- SMILES
- COC1=CC(OC)=C(NC(=O)NC2=NC=C(N=C2)C#N)C=C1Cl
References
- General References
- Not Available
- External Links
- PubChem Compound
- 16122643
- PubChem Substance
- 99443785
- ChemSpider
- 17279556
- BindingDB
- 14717
- ChEMBL
- CHEMBL207994
- ZINC
- ZINC000014956359
- PDBe Ligand
- A42
- PDB Entries
- 2ywp
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 0.0612 mg/mL ALOGPS logP 1.78 ALOGPS logP 1.81 Chemaxon logS -3.7 ALOGPS pKa (Strongest Acidic) 10.28 Chemaxon pKa (Strongest Basic) -2.8 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 6 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 109.16 Å2 Chemaxon Rotatable Bond Count 4 Chemaxon Refractivity 85.13 m3·mol-1 Chemaxon Polarizability 31.85 Å3 Chemaxon Number of Rings 2 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 + 0.9917 Blood Brain Barrier + 0.7822 Caco-2 permeable + 0.5135 P-glycoprotein substrate Non-substrate 0.623 P-glycoprotein inhibitor I Non-inhibitor 0.8346 P-glycoprotein inhibitor II Non-inhibitor 0.9046 Renal organic cation transporter Non-inhibitor 0.8775 CYP450 2C9 substrate Non-substrate 0.7282 CYP450 2D6 substrate Non-substrate 0.8418 CYP450 3A4 substrate Non-substrate 0.5309 CYP450 1A2 substrate Inhibitor 0.7034 CYP450 2C9 inhibitor Non-inhibitor 0.9136 CYP450 2D6 inhibitor Non-inhibitor 0.9334 CYP450 2C19 inhibitor Non-inhibitor 0.6446 CYP450 3A4 inhibitor Non-inhibitor 0.5968 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.5984 Ames test Non AMES toxic 0.679 Carcinogenicity Non-carcinogens 0.877 Biodegradation Not ready biodegradable 1.0 Rat acute toxicity 2.4913 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9124 hERG inhibition (predictor II) Non-inhibitor 0.8352
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-00xr-2902000000-e6b334b142215ab2ff3a Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-001i-0429000000-6965700325a555800d37 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-03ea-1709000000-dcf9f9943d9371a5c2dd Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-007k-0901000000-e65acf20e7e8512251eb Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-00kb-4900000000-b6a918a8428c104c720c Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0072-2910000000-103894e70f40ae2f5642 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-014i-9400000000-49ccb4b4c90891ffadf8 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]- 168.01366 predictedDeepCCS 1.0 (2019) [M+H]+ 170.37166 predictedDeepCCS 1.0 (2019) [M+Na]+ 177.67278 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsSerine/threonine-protein kinase Chk1
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Protein serine/threonine kinase activity
- Specific Function
- Serine/threonine-protein kinase which is required for checkpoint-mediated cell cycle arrest and activation of DNA repair in response to the presence of DNA damage or unreplicated DNA. May also nega...
- Gene Name
- CHEK1
- Uniprot ID
- O14757
- Uniprot Name
- Serine/threonine-protein kinase Chk1
- Molecular Weight
- 54433.115 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 21:20 / Updated at June 12, 2020 16:52