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Identification
Name1-({2-[2-(4-CHLOROPHENYL)ETHYL]-1,3-DIOXOLAN-2-YL}METHYL)-1H-IMIDAZOLE
Accession NumberDB06914
TypeSmall Molecule
GroupsExperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
External Identifiers Not Available
Approved Prescription ProductsNot Available
Approved Generic Prescription ProductsNot Available
Approved Over the Counter ProductsNot Available
Unapproved/Other Products Not Available
International BrandsNot Available
Brand mixturesNot Available
SaltsNot Available
CategoriesNot Available
UNIINot Available
CAS numberNot Available
WeightAverage: 292.761
Monoisotopic: 292.097855505
Chemical FormulaC15H17ClN2O2
InChI KeyNPIOYRIZNLPLDH-UHFFFAOYSA-N
InChI
InChI=1S/C15H17ClN2O2/c16-14-3-1-13(2-4-14)5-6-15(19-9-10-20-15)11-18-8-7-17-12-18/h1-4,7-8,12H,5-6,9-11H2
IUPAC Name
1-({2-[2-(4-chlorophenyl)ethyl]-1,3-dioxolan-2-yl}methyl)-1H-imidazole
SMILES
ClC1=CC=C(CCC2(CN3C=CN=C3)OCCO2)C=C1
Pharmacology
IndicationNot Available
Structured Indications Not Available
PharmacodynamicsNot Available
Mechanism of action
TargetKindPharmacological actionActionsOrganismUniProt ID
Heme oxygenase 1ProteinunknownNot AvailableHumanP09601 details
Related Articles
AbsorptionNot Available
Volume of distributionNot Available
Protein bindingNot Available
MetabolismNot Available
Route of eliminationNot Available
Half lifeNot Available
ClearanceNot Available
ToxicityNot Available
Affected organismsNot Available
PathwaysNot Available
SNP Mediated EffectsNot Available
SNP Mediated Adverse Drug ReactionsNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available
References
Synthesis ReferenceNot Available
General ReferencesNot Available
External Links
ATC CodesNot Available
AHFS CodesNot Available
PDB EntriesNot Available
FDA labelNot Available
MSDSNot Available
ADMET
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.88
Blood Brain Barrier+0.9415
Caco-2 permeable+0.5212
P-glycoprotein substrateNon-substrate0.6631
P-glycoprotein inhibitor INon-inhibitor0.9401
P-glycoprotein inhibitor IINon-inhibitor0.6353
Renal organic cation transporterNon-inhibitor0.54
CYP450 2C9 substrateNon-substrate0.8942
CYP450 2D6 substrateNon-substrate0.8578
CYP450 3A4 substrateNon-substrate0.7091
CYP450 1A2 substrateInhibitor0.7524
CYP450 2C9 inhibitorNon-inhibitor0.5955
CYP450 2D6 inhibitorNon-inhibitor0.5277
CYP450 2C19 inhibitorNon-inhibitor0.5485
CYP450 3A4 inhibitorInhibitor0.606
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.8998
Ames testNon AMES toxic0.6915
CarcinogenicityNon-carcinogens0.8964
BiodegradationNot ready biodegradable0.9906
Rat acute toxicity2.5984 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.629
hERG inhibition (predictor II)Non-inhibitor0.5085
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397 )
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
StateSolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.183 mg/mLALOGPS
logP2.22ALOGPS
logP3.21ChemAxon
logS-3.2ALOGPS
pKa (Strongest Basic)6.75ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area36.28 Å2ChemAxon
Rotatable Bond Count5ChemAxon
Refractivity77.76 m3·mol-1ChemAxon
Polarizability30.1 Å3ChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Mass Spec (NIST)Not Available
SpectraNot Available
Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as phenylbutylamines. These are compounds containing a phenylbutylamine moiety, which consists of a phenyl group substituted at the fourth carbon by an butan-1-amine.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassPhenylbutylamines
Direct ParentPhenylbutylamines
Alternative Parents
Substituents
  • Phenylbutylamine
  • Halobenzene
  • Chlorobenzene
  • N-substituted imidazole
  • Aryl halide
  • Aryl chloride
  • Heteroaromatic compound
  • Imidazole
  • Azole
  • Meta-dioxolane
  • Oxacycle
  • Azacycle
  • Organoheterocyclic compound
  • Acetal
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Organochloride
  • Organohalogen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available

Targets

Kind
Protein
Organism
Human
Pharmacological action
unknown
General Function:
Signal transducer activity
Specific Function:
Heme oxygenase cleaves the heme ring at the alpha methene bridge to form biliverdin. Biliverdin is subsequently converted to bilirubin by biliverdin reductase. Under physiological conditions, the activity of heme oxygenase is highest in the spleen, where senescent erythrocytes are sequestrated and destroyed. Exhibits cytoprotective effects since excess of free heme sensitizes cells to undergo a...
Gene Name:
HMOX1
Uniprot ID:
P09601
Molecular Weight:
32818.345 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. [PubMed:10592235 ]
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Drug created on September 15, 2010 15:17 / Updated on August 17, 2016 12:24