4-(Fluorophenyl)-1-Cyclopropylmethyl-5-(2-Amino-4-Pyrimidinyl)Imidazole
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Identification
- Generic Name
- 4-(Fluorophenyl)-1-Cyclopropylmethyl-5-(2-Amino-4-Pyrimidinyl)Imidazole
- DrugBank Accession Number
- DB03980
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 309.3408
Monoisotopic: 309.138973742 - Chemical Formula
- C17H16FN5
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- 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. 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 phenylimidazoles. These are polycyclic aromatic compounds containing a benzene ring linked to an imidazole ring through a CC or CN bond.
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Azoles
- Sub Class
- Imidazoles
- Direct Parent
- Phenylimidazoles
- Alternative Parents
- Fluorobenzenes / Aminopyrimidines and derivatives / N-substituted imidazoles / Aryl fluorides / Heteroaromatic compounds / Azacyclic compounds / Primary amines / Organopnictogen compounds / Organofluorides / Hydrocarbon derivatives
- Substituents
- 4-phenylimidazole / 5-phenylimidazole / Amine / Aminopyrimidine / Aromatic heteromonocyclic compound / Aryl fluoride / Aryl halide / Azacycle / Benzenoid / Fluorobenzene
- Molecular Framework
- Aromatic heteromonocyclic compounds
- External Descriptors
- organofluorine compound, aminopyrimidine, imidazoles (CHEBI:45452)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- R37TCQ1HFT
- CAS number
- Not Available
- InChI Key
- DFEYXQGDDCDXJK-UHFFFAOYSA-N
- InChI
- InChI=1S/C17H16FN5/c18-13-5-3-12(4-6-13)15-16(14-7-8-20-17(19)22-14)23(10-21-15)9-11-1-2-11/h3-8,10-11H,1-2,9H2,(H2,19,20,22)
- IUPAC Name
- 4-[1-(cyclopropylmethyl)-4-(4-fluorophenyl)-1H-imidazol-5-yl]pyrimidin-2-amine
- SMILES
- NC1=NC(=CC=N1)C1=C(N=CN1CC1CC1)C1=CC=C(F)C=C1
References
- General References
- Not Available
- External Links
- PDB Entries
- 1bmk
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 0.0618 mg/mL ALOGPS logP 3.13 ALOGPS logP 2.91 Chemaxon logS -3.7 ALOGPS pKa (Strongest Acidic) 16.38 Chemaxon pKa (Strongest Basic) 4.58 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 69.62 Å2 Chemaxon Rotatable Bond Count 4 Chemaxon Refractivity 86.78 m3·mol-1 Chemaxon Polarizability 31.63 Å3 Chemaxon Number of Rings 4 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 + 0.9968 Blood Brain Barrier + 0.9365 Caco-2 permeable + 0.5475 P-glycoprotein substrate Non-substrate 0.607 P-glycoprotein inhibitor I Non-inhibitor 0.7301 P-glycoprotein inhibitor II Non-inhibitor 0.5176 Renal organic cation transporter Inhibitor 0.5186 CYP450 2C9 substrate Non-substrate 0.8921 CYP450 2D6 substrate Non-substrate 0.839 CYP450 3A4 substrate Non-substrate 0.6231 CYP450 1A2 substrate Inhibitor 0.8529 CYP450 2C9 inhibitor Non-inhibitor 0.5358 CYP450 2D6 inhibitor Inhibitor 0.7166 CYP450 2C19 inhibitor Inhibitor 0.6299 CYP450 3A4 inhibitor Inhibitor 0.5889 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.8768 Ames test AMES toxic 0.5325 Carcinogenicity Non-carcinogens 0.9044 Biodegradation Not ready biodegradable 1.0 Rat acute toxicity 2.7207 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.865 hERG inhibition (predictor II) Inhibitor 0.7717
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-03di-1009000000-e0e0fc57e6d74804f211 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0a4i-0049000000-751623e909de67a24068 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0udi-0090000000-b87e7287fc8ba4937bc3 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-03di-1009000000-2e5c8706a8dd5b25071e Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-02di-7190000000-f095de4680c1b621838c Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-08fr-0091000000-4d233eeb70b6204e4332 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]- 173.12471 predictedDeepCCS 1.0 (2019) [M+H]+ 175.48282 predictedDeepCCS 1.0 (2019) [M+Na]+ 182.10324 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsMitogen-activated protein kinase 14
- 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 June 13, 2005 13:24 / Updated at June 12, 2020 16:52