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Identification
Name1-[4-(Octahydro-Pyrido[1,2-a]Pyrazin-2-Yl)-Phenyl]-2-Phenyl-1,2,3,4-Tetrahydro-Isoquinolin-6-Ol
Accession NumberDB03802  (EXPT00446)
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: 439.5918
Monoisotopic: 439.262362693
Chemical FormulaC29H33N3O
InChI KeyInChIKey=ZGHFWBDHZZKWSI-GGXMVOPNSA-N
InChI
InChI=1S/C29H33N3O/c33-27-13-14-28-23(20-27)15-17-32(25-6-2-1-3-7-25)29(28)22-9-11-24(12-10-22)31-19-18-30-16-5-4-8-26(30)21-31/h1-3,6-7,9-14,20,26,29,33H,4-5,8,15-19,21H2/t26-,29-/m1/s1
IUPAC Name
(1R)-1-{4-[(9aR)-octahydro-1H-pyrido[1,2-a]piperazin-2-yl]phenyl}-2-phenyl-1,2,3,4-tetrahydroisoquinolin-6-ol
SMILES
OC1=CC=C2[[email protected]](N(CCC2=C1)C1=CC=CC=C1)C1=CC=C(C=C1)N1CCN2CCCC[C@@H]2C1
Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as 1-phenyltetrahydroisoquinolines. These are compounds containing a phenyl group attached to the C1-atom of a tetrahydroisoquinoline moiety.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassTetrahydroisoquinolines
Sub Class1-phenyltetrahydroisoquinolines
Direct Parent1-phenyltetrahydroisoquinolines
Alternative Parents
Substituents
  • 1-phenyltetrahydroisoquinoline
  • N-arylpiperazine
  • Phenylpiperazine
  • Piperazino-1,2-a-piperidine
  • Substituted aniline
  • Dialkylarylamine
  • Aralkylamine
  • N-alkylpiperazine
  • Aniline
  • Benzenoid
  • Piperidine
  • Piperazine
  • 1,4-diazinane
  • Monocyclic benzene moiety
  • Tertiary aliphatic amine
  • Tertiary amine
  • Azacycle
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Amine
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Pharmacology
IndicationNot Available
PharmacodynamicsNot Available
Mechanism of actionNot Available
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
ADMET
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.9672
Blood Brain Barrier+0.986
Caco-2 permeable-0.5336
P-glycoprotein substrateSubstrate0.7516
P-glycoprotein inhibitor IInhibitor0.6814
P-glycoprotein inhibitor IINon-inhibitor0.5206
Renal organic cation transporterInhibitor0.6476
CYP450 2C9 substrateNon-substrate0.8124
CYP450 2D6 substrateSubstrate0.5785
CYP450 3A4 substrateNon-substrate0.5065
CYP450 1A2 substrateInhibitor0.7794
CYP450 2C9 inhibitorNon-inhibitor0.8807
CYP450 2D6 inhibitorNon-inhibitor0.5406
CYP450 2C19 inhibitorNon-inhibitor0.5109
CYP450 3A4 inhibitorNon-inhibitor0.7182
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.738
Ames testNon AMES toxic0.6402
CarcinogenicityNon-carcinogens0.9471
BiodegradationNot ready biodegradable1.0
Rat acute toxicity2.7334 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Strong inhibitor0.5745
hERG inhibition (predictor II)Inhibitor0.7159
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 Solubility0.0269 mg/mLALOGPS
logP5.82ALOGPS
logP5.98ChemAxon
logS-4.2ALOGPS
pKa (Strongest Acidic)9.58ChemAxon
pKa (Strongest Basic)8.41ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area29.95 Å2ChemAxon
Rotatable Bond Count3ChemAxon
Refractivity136.96 m3·mol-1ChemAxon
Polarizability51.48 Å3ChemAxon
Number of Rings6ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Mass Spec (NIST)Not Available
SpectraNot Available
References
Synthesis ReferenceNot Available
General ReferencesNot Available
External Links
ATC CodesNot Available
AHFS CodesNot Available
PDB Entries
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

Targets

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 ]
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Drug created on June 13, 2005 07:24 / Updated on August 17, 2016 12:23