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IdentificationPharmacologyInteractionsReferencesTrialsEconomicsPropertiesSpectraTaxonomy2-Phenyl-1-[4-(2-Piperidin-1-Yl-Ethoxy)-Phenyl]-1,2,3,4-Tetrahydro-Isoquinolin-6-Ol
Identification
- Name
- 2-Phenyl-1-[4-(2-Piperidin-1-Yl-Ethoxy)-Phenyl]-1,2,3,4-Tetrahydro-Isoquinolin-6-Ol
- Accession Number
- DB04471 (EXPT02683)
- Type
- Small Molecule
- Groups
- Experimental
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- Categories
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 428.5659
Monoisotopic: 428.246378278 - Chemical Formula
- C28H32N2O2
- InChI Key
- FMWVCTJKLAVRPB-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[C@H](N(CCC2=C1)C1=CC=CC=C1)C1=CC=C(OCCN2CCCCC2)C=C1
Pharmacology
- Indication
- Not Available
- Pharmacodynamics
- Not Available
- Mechanism of action
Target Actions Organism UEstrogen receptor alpha Not Available Humans - 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
- Toxicity
- Not Available
- Affected organisms
- 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
References
- General References
- Not Available
- External Links
- PDB Entries
- 1uom
Clinical Trials
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
Property Value Source Water Solubility 0.0122 mg/mL ALOGPS logP 6.04 ALOGPS logP 5.7 ChemAxon logS -4.5 ALOGPS pKa (Strongest Acidic) 9.63 ChemAxon pKa (Strongest Basic) 8.77 ChemAxon Physiological Charge 1 ChemAxon Hydrogen Acceptor Count 4 ChemAxon Hydrogen Donor Count 1 ChemAxon Polar Surface Area 35.94 Å2 ChemAxon Rotatable Bond Count 6 ChemAxon Refractivity 131.3 m3·mol-1 ChemAxon Polarizability 49.66 Å3 ChemAxon Number of Rings 5 ChemAxon Bioavailability 1 ChemAxon Rule of Five No ChemAxon Ghose Filter No ChemAxon Veber's Rule Yes ChemAxon MDDR-like Rule Yes ChemAxon - Predicted ADMET features
Property Value Probability Human Intestinal Absorption + 0.9501 Blood Brain Barrier + 0.9953 Caco-2 permeable - 0.5561 P-glycoprotein substrate Substrate 0.6862 P-glycoprotein inhibitor I Inhibitor 0.9492 P-glycoprotein inhibitor II Inhibitor 0.988 Renal organic cation transporter Inhibitor 0.6539 CYP450 2C9 substrate Non-substrate 0.7871 CYP450 2D6 substrate Non-substrate 0.5733 CYP450 3A4 substrate Substrate 0.5494 CYP450 1A2 substrate Inhibitor 0.763 CYP450 2C9 inhibitor Non-inhibitor 0.7764 CYP450 2D6 inhibitor Inhibitor 0.8275 CYP450 2C19 inhibitor Inhibitor 0.7472 CYP450 3A4 inhibitor Non-inhibitor 0.7451 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.8207 Ames test Non AMES toxic 0.6646 Carcinogenicity Non-carcinogens 0.9446 Biodegradation Not ready biodegradable 0.9943 Rat acute toxicity 2.7320 LD50, mol/kg Not applicable hERG inhibition (predictor I) Strong inhibitor 0.6619 hERG inhibition (predictor II) Inhibitor 0.8107
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS Not Available
Taxonomy
- Description
- This 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.
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Tetrahydroisoquinolines
- Sub Class
- 1-phenyltetrahydroisoquinolines
- Direct Parent
- 1-phenyltetrahydroisoquinolines
- Alternative Parents
- Phenoxy compounds / Phenol ethers / Dialkylarylamines / Aniline and substituted anilines / Aralkylamines / Alkyl aryl ethers / 1-hydroxy-2-unsubstituted benzenoids / Piperidines / Trialkylamines / Azacyclic compounds show 2 more
- Substituents
- 1-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 show 14 more
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- isoquinolines, N-oxyethylpiperidine (CHEBI:45320)
Targets
- Kind
- Protein
- Organism
- Humans
- 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 tissu...
- Gene Name
- ESR1
- Uniprot ID
- P03372
- Uniprot Name
- Estrogen receptor
- Molecular Weight
- 66215.45 Da
References
- 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]
- 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 December 02, 2019 06:54