2-Phenyl-1-[4-(2-Piperidin-1-Yl-Ethoxy)-Phenyl]-1,2,3,4-Tetrahydro-Isoquinolin-6-Ol
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Identification
- Generic Name
- 2-Phenyl-1-[4-(2-Piperidin-1-Yl-Ethoxy)-Phenyl]-1,2,3,4-Tetrahydro-Isoquinolin-6-Ol
- DrugBank Accession Number
- DB04471
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 428.5659
Monoisotopic: 428.246378278 - Chemical Formula
- C28H32N2O2
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- 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
- Adverse Effects
- Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!Improve decision support & research outcomes with our structured adverse effects data.
- 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 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-hydroxy-2-unsubstituted benzenoid / 1-phenyltetrahydroisoquinoline / Alkyl aryl ether / Amine / Aniline or substituted anilines / Aralkylamine / Aromatic heteropolycyclic compound / Azacycle / Benzenoid / Dialkylarylamine show 14 more
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- isoquinolines, N-oxyethylpiperidine (CHEBI:45320)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- 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
References
- General References
- Not Available
- External Links
- PubChem Compound
- 448915
- PubChem Substance
- 46505282
- ChemSpider
- 395572
- ZINC
- ZINC000005934385
- PDBe Ligand
- PTI
- 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 splash10-004i-0000900000-e6a47e8d4b494e2eab27 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-004i-0000900000-cb0b11a6e7a753f58d07 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-004i-1001900000-31d015fc4409ec21fb52 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-00mk-1049700000-dd33d0276c55112f4362 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-01ot-9825200000-2134bf30d4d7cec52965 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-02bg-7379200000-b26f12d6a45c9798c1a5 Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 193.41743 predictedDeepCCS 1.0 (2019) [M+H]+ 195.813 predictedDeepCCS 1.0 (2019) [M+Na]+ 201.72554 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsEstrogen receptor alpha
- 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
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52