NAV

1-(biphenyl-4-ylmethyl)-1H-imidazole

Identification

Generic Name
1-(biphenyl-4-ylmethyl)-1H-imidazole
DrugBank Accession Number
DB08369
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 234.2958
Monoisotopic: 234.115698458
Chemical Formula
C16H14N2
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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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
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 biphenyls and derivatives. These are organic compounds containing to benzene rings linked together by a C-C bond.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Benzene and substituted derivatives
Sub Class
Biphenyls and derivatives
Direct Parent
Biphenyls and derivatives
Alternative Parents
N-substituted imidazoles / Heteroaromatic compounds / Azacyclic compounds / Organopnictogen compounds / Organonitrogen compounds / Hydrocarbon derivatives
Substituents
Aromatic heteromonocyclic compound / Azacycle / Azole / Biphenyl / Heteroaromatic compound / Hydrocarbon derivative / Imidazole / N-substituted imidazole / Organic nitrogen compound / Organoheterocyclic 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
DLYMRVCQTVOYEW-UHFFFAOYSA-N
InChI
InChI=1S/C16H14N2/c1-2-4-15(5-3-1)16-8-6-14(7-9-16)12-18-11-10-17-13-18/h1-11,13H,12H2
IUPAC Name
1-({[1,1'-biphenyl]-4-yl}methyl)-1H-imidazole
SMILES
C(N1C=CN=C1)C1=CC=C(C=C1)C1=CC=CC=C1

References

General References
Not Available
PubChem Compound
12229396
PubChem Substance
99444840
ChemSpider
25057499
BindingDB
50335350
ChEMBL
CHEMBL1235146
ZINC
ZINC000053683112
PDBe Ligand
PB2

Clinical Trials

Clinical Trials
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 Solubility0.0431 mg/mLALOGPS
logP3.38ALOGPS
logP3.45Chemaxon
logS-3.7ALOGPS
pKa (Strongest Basic)6.47Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count1Chemaxon
Hydrogen Donor Count0Chemaxon
Polar Surface Area17.82 Å2Chemaxon
Rotatable Bond Count3Chemaxon
Refractivity73.66 m3·mol-1Chemaxon
Polarizability26.45 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleYesChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9889
Blood Brain Barrier+0.9832
Caco-2 permeable+0.6378
P-glycoprotein substrateNon-substrate0.6851
P-glycoprotein inhibitor INon-inhibitor0.921
P-glycoprotein inhibitor IINon-inhibitor0.6484
Renal organic cation transporterInhibitor0.5934
CYP450 2C9 substrateNon-substrate0.8249
CYP450 2D6 substrateNon-substrate0.8723
CYP450 3A4 substrateNon-substrate0.7614
CYP450 1A2 substrateInhibitor0.9087
CYP450 2C9 inhibitorInhibitor0.5164
CYP450 2D6 inhibitorInhibitor0.729
CYP450 2C19 inhibitorInhibitor0.8412
CYP450 3A4 inhibitorInhibitor0.6337
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.979
Ames testAMES toxic0.8245
CarcinogenicityNon-carcinogens0.8785
BiodegradationNot ready biodegradable0.9517
Rat acute toxicity2.6443 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.8911
hERG inhibition (predictor II)Non-inhibitor0.524
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-MSsplash10-0159-5960000000-bf613b702f51f9c529fc
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-014i-0940000000-677061733c77f413569b
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-0090000000-e4361014d8631916a117
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-0960000000-1a594c0137b0f3a5dfa7
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-014r-0980000000-cfef0f6ecb5974ca910c
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-014i-0900000000-485b0c9a1dcef12dd7f4
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0kai-0910000000-87f3a833c96de8429ff7
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]-168.0384859
predicted
DarkChem Lite v0.1.0
[M-H]-154.20998
predicted
DeepCCS 1.0 (2019)
[M+H]+169.1761859
predicted
DarkChem Lite v0.1.0
[M+H]+156.60553
predicted
DeepCCS 1.0 (2019)
[M+Na]+168.6087859
predicted
DarkChem Lite v0.1.0
[M+Na]+162.62645
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. 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 21:31 / Updated at June 12, 2020 16:52