NAV

4-(4-Chlorophenyl)Imidazole

Identification

Generic Name
4-(4-Chlorophenyl)Imidazole
DrugBank Accession Number
DB02974
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 178.618
Monoisotopic: 178.029775941
Chemical Formula
C9H7ClN2
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UCytochrome P450 2B6Not 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 Browse all" title="About SNP Mediated Effects/ADRs" id="snp-actions-info" class="drug-info-popup" href="javascript:void(0);">
Not Available

Interactions

Drug Interactions Learn More" title="About Drug Interactions" id="structured-interactions-info" class="drug-info-popup" href="javascript:void(0);">
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
Chlorobenzenes / Aryl chlorides / Heteroaromatic compounds / Azacyclic compounds / Organopnictogen compounds / Organonitrogen compounds / Organochlorides / Hydrocarbon derivatives
Substituents
4-phenylimidazole / 5-phenylimidazole / Aromatic heteromonocyclic compound / Aryl chloride / Aryl halide / Azacycle / Benzenoid / Chlorobenzene / Halobenzene / Heteroaromatic compound
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
DVKIFCXVRCGAEE-UHFFFAOYSA-N
InChI
InChI=1S/C9H7ClN2/c10-8-3-1-7(2-4-8)9-5-11-6-12-9/h1-6H,(H,11,12)
IUPAC Name
5-(4-chlorophenyl)-1H-imidazole
SMILES
ClC1=CC=C(C=C1)C1=CN=CN1

References

General References
Not Available
PubChem Compound
448632
PubChem Substance
46505805
ChemSpider
395373
BindingDB
19475
ChEMBL
CHEMBL1231913
ZINC
ZINC000005974211
PDBe Ligand
CPZ
PDB Entries
1suo / 3ibd / 3tk3 / 4mgj / 4tuv / 5e0e / 5e58

Clinical Trials

Clinical Trials Learn More" title="About Clinical Trials" id="clinical-trials-info" class="drug-info-popup" href="javascript:void(0);">
PhaseStatusPurposeConditionsCount

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 Solubility4.78 mg/mLALOGPS
logP2.48ALOGPS
logP2.03Chemaxon
logS-1.6ALOGPS
pKa (Strongest Acidic)12.32Chemaxon
pKa (Strongest Basic)6.62Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count1Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area28.68 Å2Chemaxon
Rotatable Bond Count1Chemaxon
Refractivity48.83 m3·mol-1Chemaxon
Polarizability17.86 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleYesChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+1.0
Blood Brain Barrier+0.9817
Caco-2 permeable+0.573
P-glycoprotein substrateNon-substrate0.796
P-glycoprotein inhibitor INon-inhibitor0.9712
P-glycoprotein inhibitor IINon-inhibitor0.963
Renal organic cation transporterNon-inhibitor0.792
CYP450 2C9 substrateNon-substrate0.8516
CYP450 2D6 substrateNon-substrate0.9065
CYP450 3A4 substrateNon-substrate0.7734
CYP450 1A2 substrateInhibitor0.7593
CYP450 2C9 inhibitorNon-inhibitor0.6514
CYP450 2D6 inhibitorNon-inhibitor0.9249
CYP450 2C19 inhibitorInhibitor0.5574
CYP450 3A4 inhibitorNon-inhibitor0.7423
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.6628
Ames testNon AMES toxic0.6379
CarcinogenicityNon-carcinogens0.8993
BiodegradationNot ready biodegradable0.9851
Rat acute toxicity2.7784 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9612
hERG inhibition (predictor II)Non-inhibitor0.8897
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 GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-0ufr-1900000000-56fd70aed5c2a4d33ce8
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-004i-0900000000-4514c42be76219c8af68
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-0900000000-90b67c16138df69ad5a3
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-004i-0900000000-c6d2aa067976c851272e
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-0900000000-c102f35d083cde81771e
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0udi-0900000000-1fe04cf0557c6747c98a
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0f6x-8900000000-24adb44d55ab325fed91
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-133.90514
predicted
DeepCCS 1.0 (2019)
[M+H]+136.83627
predicted
DeepCCS 1.0 (2019)
[M+Na]+145.93459
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Cytochrome P450 2B6
Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Steroid hydroxylase activity
Specific Function
Cytochromes P450 are a group of heme-thiolate monooxygenases. In liver microsomes, this enzyme is involved in an NADPH-dependent electron transport pathway. It oxidizes a variety of structurally un...
Gene Name
CYP2B6
Uniprot ID
P20813
Uniprot Name
Cytochrome P450 2B6
Molecular Weight
56277.81 Da
References
  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
  2. Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [Article]
  3. 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