1-[4-(Octahydro-Pyrido[1,2-a]Pyrazin-2-Yl)-Phenyl]-2-Phenyl-1,2,3,4-Tetrahydro-Isoquinolin-6-Ol
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Identification
- Generic Name
- 1-[4-(Octahydro-Pyrido[1,2-a]Pyrazin-2-Yl)-Phenyl]-2-Phenyl-1,2,3,4-Tetrahydro-Isoquinolin-6-Ol
- DrugBank Accession Number
- DB03802
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 439.5918
Monoisotopic: 439.262362693 - Chemical Formula
- C29H33N3O
- 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
- Phenylpiperazines / N-arylpiperazines / Piperazinopiperidines / Dialkylarylamines / Aniline and substituted anilines / N-alkylpiperazines / Aralkylamines / 1-hydroxy-2-unsubstituted benzenoids / Piperidines / Trialkylamines show 3 more
- Substituents
- 1,4-diazinane / 1-hydroxy-2-unsubstituted benzenoid / 1-phenyltetrahydroisoquinoline / Amine / Aniline or substituted anilines / Aralkylamine / Aromatic heteropolycyclic compound / Azacycle / Benzenoid / Dialkylarylamine show 16 more
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- isoquinolines, pyridopyrazine (CHEBI:40634)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- ZGHFWBDHZZKWSI-LITSAYRRSA-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+/m0/s1
- IUPAC Name
- (1R)-1-{4-[(9aS)-octahydro-1H-pyrido[1,2-a]pyrazin-2-yl]phenyl}-2-phenyl-1,2,3,4-tetrahydroisoquinolin-6-ol
- SMILES
- [H][C@@]12CCCCN1CCN(C2)C1=CC=C(C=C1)[C@@]1([H])N(CCC2=CC(O)=CC=C12)C1=CC=CC=C1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 5287617
- PubChem Substance
- 46507283
- ChemSpider
- 4449946
- ZINC
- ZINC000013607707
- PDBe Ligand
- AEJ
- PDB Entries
- 1xqc
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 0.0269 mg/mL ALOGPS logP 5.82 ALOGPS logP 5.98 Chemaxon logS -4.2 ALOGPS pKa (Strongest Acidic) 9.58 Chemaxon pKa (Strongest Basic) 8.41 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 29.95 Å2 Chemaxon Rotatable Bond Count 3 Chemaxon Refractivity 136.96 m3·mol-1 Chemaxon Polarizability 52.11 Å3 Chemaxon Number of Rings 6 Chemaxon Bioavailability 1 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule Yes Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.9672 Blood Brain Barrier + 0.986 Caco-2 permeable - 0.5336 P-glycoprotein substrate Substrate 0.7516 P-glycoprotein inhibitor I Inhibitor 0.6814 P-glycoprotein inhibitor II Non-inhibitor 0.5206 Renal organic cation transporter Inhibitor 0.6476 CYP450 2C9 substrate Non-substrate 0.8124 CYP450 2D6 substrate Substrate 0.5785 CYP450 3A4 substrate Non-substrate 0.5065 CYP450 1A2 substrate Inhibitor 0.7794 CYP450 2C9 inhibitor Non-inhibitor 0.8807 CYP450 2D6 inhibitor Non-inhibitor 0.5406 CYP450 2C19 inhibitor Non-inhibitor 0.5109 CYP450 3A4 inhibitor Non-inhibitor 0.7182 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.738 Ames test Non AMES toxic 0.6402 Carcinogenicity Non-carcinogens 0.9471 Biodegradation Not ready biodegradable 1.0 Rat acute toxicity 2.7334 LD50, mol/kg Not applicable hERG inhibition (predictor I) Strong inhibitor 0.5745 hERG inhibition (predictor II) Inhibitor 0.7159
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0006-0000900000-0ce41d846a44d34f4624 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-000i-0000900000-ff542757e943fc1c075a Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0006-0002900000-638d100247e5f4f79bb8 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-000i-0003900000-d0bef2e3c31eef9657cf Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-006y-3159500000-c2a74b4f16f0dfda3190 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-02br-0349500000-4eae13a5624aaab6d52f 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]- 204.21953 predictedDeepCCS 1.0 (2019) [M+H]+ 206.61511 predictedDeepCCS 1.0 (2019) [M+Na]+ 212.52763 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