IDPharmacologyInteractionsReferencesTrialsEconomicsPropertiesSpectraTaxonomy
Targets (1)
Targets (1)

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Identification
Name2-Phenyl-1-[4-(2-Piperidin-1-Yl-Ethoxy)-Phenyl]-1,2,3,4-Tetrahydro-Isoquinolin-6-Ol
Accession NumberDB04471  (EXPT02683)
TypeSmall Molecule
GroupsExperimental
DescriptionNot Available
Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
SynonymsNot Available
External IDs Not Available
Product Ingredients 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
CategoriesNot Available
UNIINot Available
CAS numberNot Available
WeightAverage: 428.5659
Monoisotopic: 428.246378278
Chemical FormulaC28H32N2O2
InChI KeyFMWVCTJKLAVRPB-MUUNZHRXSA-N
InChI
InChI=1S/C28H32N2O2/c31-25-11-14-27-23(21-25)15-18-30(24-7-3-1-4-8-24)28(27)22-9-12-26(13-10-22)32-20-19-29-16-5-2-6-17-29/h1,3-4,7-14,21,28,31H,2,5-6,15-20H2/t28-/m1/s1
IUPAC Name
(1R)-2-phenyl-1-{4-[2-(piperidin-1-yl)ethoxy]phenyl}-1,2,3,4-tetrahydroisoquinolin-6-ol
SMILES
OC1=CC=C2[[email protected]](N(CCC2=C1)C1=CC=CC=C1)C1=CC=C(OCCN2CCCCC2)C=C1
Pharmacology
IndicationNot Available
Structured Indications Not Available
PharmacodynamicsNot Available
Mechanism of action
TargetKindPharmacological actionActionsOrganismUniProt ID
Estrogen receptorProteinunknownNot AvailableHumanP03372 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
Pharmacogenomic Effects/ADRs Not Available
Interactions
Drug Interactions Not Available
Food InteractionsNot Available
References
Synthesis ReferenceNot Available
General ReferencesNot Available
External Links
ATC CodesNot Available
AHFS CodesNot Available
PDB Entries
FDA labelNot Available
MSDSNot Available
Clinical Trials
Clinical Trials Not Available
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
StateSolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.0122 mg/mLALOGPS
logP6.04ALOGPS
logP5.7ChemAxon
logS-4.5ALOGPS
pKa (Strongest Acidic)9.63ChemAxon
pKa (Strongest Basic)8.77ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area35.94 Å2ChemAxon
Rotatable Bond Count6ChemAxon
Refractivity131.3 m3·mol-1ChemAxon
Polarizability49.66 Å3ChemAxon
Number of Rings5ChemAxon
Bioavailability1ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.9501
Blood Brain Barrier+0.9953
Caco-2 permeable-0.5561
P-glycoprotein substrateSubstrate0.6862
P-glycoprotein inhibitor IInhibitor0.9492
P-glycoprotein inhibitor IIInhibitor0.988
Renal organic cation transporterInhibitor0.6539
CYP450 2C9 substrateNon-substrate0.7871
CYP450 2D6 substrateNon-substrate0.5733
CYP450 3A4 substrateSubstrate0.5494
CYP450 1A2 substrateInhibitor0.763
CYP450 2C9 inhibitorNon-inhibitor0.7764
CYP450 2D6 inhibitorInhibitor0.8275
CYP450 2C19 inhibitorInhibitor0.7472
CYP450 3A4 inhibitorNon-inhibitor0.7451
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.8207
Ames testNon AMES toxic0.6646
CarcinogenicityNon-carcinogens0.9446
BiodegradationNot ready biodegradable0.9943
Rat acute toxicity2.7320 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Strong inhibitor0.6619
hERG inhibition (predictor II)Inhibitor0.8107
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397 )
Spectra
Mass Spec (NIST)Not Available
SpectraNot Available
Taxonomy
DescriptionThis compound belongs to the class of chemical entities known as 1-phenyltetrahydroisoquinolines. These are compounds containing a phenyl group attached to the C1-atom of a tetrahydroisoquinoline moiety.
KingdomChemical entities
Super ClassOrganic compounds
ClassOrganoheterocyclic compounds
Sub ClassTetrahydroisoquinolines
Direct Parent1-phenyltetrahydroisoquinolines
Alternative ParentsPhenoxy compounds / Phenol ethers / Dialkylarylamines / Aniline and substituted anilines / Aralkylamines / Alkyl aryl ethers / 1-hydroxy-2-unsubstituted benzenoids / Piperidines / Trialkylamines / Azacyclic compounds
Substituents1-phenyltetrahydroisoquinoline / Phenoxy compound / Aniline or substituted anilines / Dialkylarylamine / Tertiary aliphatic/aromatic amine / Phenol ether / 1-hydroxy-2-unsubstituted benzenoid / Alkyl aryl ether / Aralkylamine / Monocyclic benzene moiety
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptorsisoquinolines, N-oxyethylpiperidine (CHEBI:45320 )

Targets

Details
1. Estrogen receptor
Kind
Protein
Organism
Human
Pharmacological action
unknown
General Function:
Zinc ion binding
Specific Function:
Nuclear hormone receptor. The steroid hormones and their receptors are involved in the regulation of eukaryotic gene expression and affect cellular proliferation and differentiation in target tissues. Ligand-dependent nuclear transactivation involves either direct homodimer binding to a palindromic estrogen response element (ERE) sequence or association with other DNA-binding transcription fact...
Gene Name:
ESR1
Uniprot ID:
P03372
Molecular Weight:
66215.45 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. [PubMed:17139284 ]
  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. [PubMed:17016423 ]
Drug created on June 13, 2005 07:24 / Updated on June 11, 2017 20:55