1,1'-HEXANE-1,6-DIYLBIS(1H-IMIDAZOLE)

Identification

Generic Name
1,1'-HEXANE-1,6-DIYLBIS(1H-IMIDAZOLE)
DrugBank Accession Number
DB06968
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Weight
Average: 218.2981
Monoisotopic: 218.153146596
Chemical Formula
C12H18N4
Synonyms
Not Available

Pharmacology

Indication

Not Available

Reduce drug development failure rates
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Contraindications & Blackbox Warnings
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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UAzurinNot AvailablePseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG 12228)
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 n-substituted imidazoles. These are heterocyclic compounds containing an imidazole ring substituted at position 1.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Azoles
Sub Class
Imidazoles
Direct Parent
N-substituted imidazoles
Alternative Parents
Heteroaromatic compounds / Azacyclic compounds / Organopnictogen compounds / Organonitrogen compounds / Hydrocarbon derivatives
Substituents
Aromatic heteromonocyclic compound / Azacycle / Heteroaromatic compound / Hydrocarbon derivative / N-substituted imidazole / Organic nitrogen compound / Organonitrogen compound / Organopnictogen 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
CHRPUSCNMSNSKL-UHFFFAOYSA-N
InChI
InChI=1S/C12H18N4/c1(3-7-15-9-5-13-11-15)2-4-8-16-10-6-14-12-16/h5-6,9-12H,1-4,7-8H2
IUPAC Name
1-[6-(1H-imidazol-1-yl)hexyl]-1H-imidazole
SMILES
C(CCCN1C=CN=C1)CCN1C=CN=C1

References

General References
Not Available
PubChem Compound
16122577
PubChem Substance
99443439
ChemSpider
13959218
ChEMBL
CHEMBL1229947
ZINC
ZINC000053683994
PDBe Ligand
2IH
PDB Entries
2iwe

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 Solubility0.973 mg/mLALOGPS
logP2.07ALOGPS
logP1.45Chemaxon
logS-2.4ALOGPS
pKa (Strongest Basic)6.84Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count2Chemaxon
Hydrogen Donor Count0Chemaxon
Polar Surface Area35.64 Å2Chemaxon
Rotatable Bond Count7Chemaxon
Refractivity64.56 m3·mol-1Chemaxon
Polarizability25.14 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleYesChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.8932
Blood Brain Barrier+0.9616
Caco-2 permeable+0.5665
P-glycoprotein substrateNon-substrate0.5625
P-glycoprotein inhibitor INon-inhibitor0.9326
P-glycoprotein inhibitor IINon-inhibitor0.7991
Renal organic cation transporterInhibitor0.7358
CYP450 2C9 substrateNon-substrate0.8786
CYP450 2D6 substrateNon-substrate0.7386
CYP450 3A4 substrateNon-substrate0.8042
CYP450 1A2 substrateNon-inhibitor0.5633
CYP450 2C9 inhibitorNon-inhibitor0.7841
CYP450 2D6 inhibitorNon-inhibitor0.5826
CYP450 2C19 inhibitorNon-inhibitor0.7566
CYP450 3A4 inhibitorNon-inhibitor0.8884
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.6315
Ames testNon AMES toxic0.5905
CarcinogenicityNon-carcinogens0.9307
BiodegradationNot ready biodegradable0.8451
Rat acute toxicity2.5901 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Strong inhibitor0.5646
hERG inhibition (predictor II)Non-inhibitor0.7451
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-MSsplash10-001i-9400000000-3a8879452247b2df0f6b
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-014i-0390000000-9ab72812d28d3b0af97e
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-014i-0390000000-2eb07a8c11a437e77654
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0gdl-1950000000-56e0dc50614f9f4f7564
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-014i-2950000000-fc524d742d935d4d69f2
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-00ai-5900000000-d4d1746504d7224be66b
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-014i-9510000000-3a31e313ac5cd94120a3
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]-140.57678
predicted
DeepCCS 1.0 (2019)
[M+H]+142.9348
predicted
DeepCCS 1.0 (2019)
[M+Na]+151.06465
predicted
DeepCCS 1.0 (2019)

Targets

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Kind
Protein
Organism
Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG 12228)
Pharmacological action
Unknown
General Function
Zinc ion binding
Specific Function
Transfers electrons from cytochrome c551 to cytochrome oxidase.
Gene Name
azu
Uniprot ID
P00282
Uniprot Name
Azurin
Molecular Weight
16008.315 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 21:18 / Updated at June 12, 2020 16:52