4-[1-(2,6-dichlorobenzyl)-2-methyl-1H-imidazol-4-yl]pyrimidin-2-amine
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Identification
- Generic Name
- 4-[1-(2,6-dichlorobenzyl)-2-methyl-1H-imidazol-4-yl]pyrimidin-2-amine
- DrugBank Accession Number
- DB08076
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 334.203
Monoisotopic: 333.054800855 - Chemical Formula
- C15H13Cl2N5
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UBiotin carboxylase Not Available Escherichia coli (strain K12) - 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 1,2,4-trisubstituted imidazoles. These are imidazoles in which the imidazole ring is substituted at positions 1, 2, and 3.
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Azoles
- Sub Class
- Imidazoles
- Direct Parent
- 1,2,4-trisubstituted imidazoles
- Alternative Parents
- Dichlorobenzenes / Aminopyrimidines and derivatives / N-substituted imidazoles / Aryl chlorides / Heteroaromatic compounds / Azacyclic compounds / Primary amines / Organopnictogen compounds / Organochlorides / Hydrocarbon derivatives
- Substituents
- 1,2,4-trisubstituted-imidazole / 1,3-dichlorobenzene / Amine / Aminopyrimidine / Aromatic heteromonocyclic compound / Aryl chloride / Aryl halide / Azacycle / Benzenoid / Chlorobenzene
- Molecular Framework
- Aromatic heteromonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- CKSSZTMRRVJNNG-UHFFFAOYSA-N
- InChI
- InChI=1S/C15H13Cl2N5/c1-9-20-14(13-5-6-19-15(18)21-13)8-22(9)7-10-11(16)3-2-4-12(10)17/h2-6,8H,7H2,1H3,(H2,18,19,21)
- IUPAC Name
- 4-{1-[(2,6-dichlorophenyl)methyl]-2-methyl-1H-imidazol-4-yl}pyrimidin-2-amine
- SMILES
- CC1=NC(=CN1CC1=C(Cl)C=CC=C1Cl)C1=NC(N)=NC=C1
References
- General References
- Not Available
- External Links
- PDB Entries
- 2w71
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 0.0327 mg/mL ALOGPS logP 3.53 ALOGPS logP 3.48 Chemaxon logS -4 ALOGPS pKa (Strongest Acidic) 16.29 Chemaxon pKa (Strongest Basic) 3.62 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 3 Chemaxon Refractivity 88.28 m3·mol-1 Chemaxon Polarizability 33.07 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 + 0.9572 Caco-2 permeable + 0.7038 P-glycoprotein substrate Non-substrate 0.5816 P-glycoprotein inhibitor I Non-inhibitor 0.9243 P-glycoprotein inhibitor II Non-inhibitor 0.588 Renal organic cation transporter Inhibitor 0.5 CYP450 2C9 substrate Non-substrate 0.8331 CYP450 2D6 substrate Non-substrate 0.8588 CYP450 3A4 substrate Non-substrate 0.5539 CYP450 1A2 substrate Inhibitor 0.8305 CYP450 2C9 inhibitor Non-inhibitor 0.6403 CYP450 2D6 inhibitor Inhibitor 0.7104 CYP450 2C19 inhibitor Non-inhibitor 0.5065 CYP450 3A4 inhibitor Inhibitor 0.5966 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.7327 Ames test Non AMES toxic 0.5092 Carcinogenicity Non-carcinogens 0.883 Biodegradation Not ready biodegradable 1.0 Rat acute toxicity 2.5682 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.8685 hERG inhibition (predictor II) Non-inhibitor 0.5074
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-0ab9-1911000000-5d0fdb59d9e70ff5dd57 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-001i-0009000000-6e05e37cd4208dd3e29f Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-001i-0119000000-954ab2f346eca5b1afdd Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-001i-0009000000-16cb54b92f254a420975 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-00di-0940000000-43129f39b8fae58be067 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-053r-1109000000-3f600889608171b49f4a Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0aor-0931000000-bd1205d541fd067a6703 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]- 167.08359 predictedDeepCCS 1.0 (2019) [M+H]+ 169.44159 predictedDeepCCS 1.0 (2019) [M+Na]+ 175.9231 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsBiotin carboxylase
- Kind
- Protein
- Organism
- Escherichia coli (strain K12)
- Pharmacological action
- Unknown
- General Function
- Metal ion binding
- Specific Function
- This protein is a component of the acetyl coenzyme A carboxylase complex; first, biotin carboxylase catalyzes the carboxylation of the carrier protein and then the transcarboxylase transfers the ca...
- Gene Name
- accC
- Uniprot ID
- P24182
- Uniprot Name
- Biotin carboxylase
- Molecular Weight
- 49320.32 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