Identification
- Generic Name
- 2-(2-PHENYL-3-PYRIDIN-2-YL-4,5,6,7-TETRAHYDRO-2H-ISOPHOSPHINDOL-1-YL)PYRIDINE
- DrugBank Accession Number
- DB07393
- Background
-
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
-
Structure for 2-(2-PHENYL-3-PYRIDIN-2-YL-4,5,6,7-TETRAHYDRO-2H-ISOPHOSPHINDOL-1-YL)PYRIDINE (DB07393)
- Weight
-
Average: 368.4107
Monoisotopic: 368.144235194 - Chemical Formula
- C24H21N2P
- Synonyms
- Not Available
Pharmacology
- Indication
-
Not Available
Reduce drug development failure ratesBuild, train, & validate machine-learning models
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-
Avoid life-threatening adverse drug eventsImprove clinical decision support with information oncontraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events & improve clinical decision support. - Pharmacodynamics
-
Not Available
- Mechanism of action
-
Target Actions Organism UGlutathione reductase, mitochondrial 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.Improve decision support & research outcomes with our structured adverse effects data. - Toxicity
-
Not Available
- Pathways
- Not Available
- Pharmacogenomic Effects/ADRsBrowse all" title="" id="snp-actions-info" class="drug-info-popup" href="javascript:void(0);">
- Not Available
Interactions
- Drug InteractionsLearn More" title="" id="structured-interactions-info" class="drug-info-popup" href="javascript:void(0);">
-
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 byClassyfire
-
- Description
- This compound belongs to the class of organic compounds known as pyridines and derivatives. These are compounds containing a pyridine ring, which is a six-member aromatic heterocycle which consists of one nitrogen atom and five carbon atoms.
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Pyridines and derivatives
- Sub Class
- Not Available
- Direct Parent
- Pyridines and derivatives
- Alternative Parents
- Benzene and substituted derivatives/Phospholes/Heteroaromatic compounds/Phosphacyclic compounds/Azacyclic compounds/Organopnictogen compounds/Organophosphorus compounds/Organonitrogen compounds/Hydrocarbon derivatives
- Substituents
- Aromatic heteropolycyclic compound/Azacycle/Benzenoid/Heteroaromatic compound/Hydrocarbon derivative/Monocyclic benzene moiety/Organic nitrogen compound/Organonitrogen compound/Organophosphorus compound/Organopnictogen compound
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- GSKNNHAAFLPYHG-UHFFFAOYSA-N
- InChI
-
InChI=1S/C24H21N2P/c1-2-10-18(11-3-1)27-23(21-14-6-8-16-25-21)19-12-4-5-13-20(19)24(27)22-15-7-9-17-26-22/h1-3,6-11,14-17H,4-5,12-13H2
- IUPAC Name
-
2-[2-phenyl-3-(pyridin-2-yl)-4,5,6,7-tetrahydro-2H-isophosphindol-1-yl]pyridine
- SMILES
-
C1CCC2=C(P(C(=C2C1)C1=NC=CC=C1)C1=CC=CC=C1)C1=NC=CC=C1
References
- 一般引用
- Not Available
- External Links
-
- PubChem Compound
- 11505541
- PubChem Substance
- 99443864
- ChemSpider
- 9680340
- ZINC
- ZINC000035837003
- PDBe Ligand
- AUP
- PDB Entries
- 2aaq
Clinical Trials
- Clinical TrialsLearn More" title="" id="clinical-trials-info" class="drug-info-popup" href="javascript:void(0);">
-
Phase Status Purpose Conditions Count
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 0.00464 mg/mL ALOGPS logP 5.35 ALOGPS logP 5.16 Chemaxon logS -4.9 ALOGPS pKa (Strongest Basic) 4.08 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 2 Chemaxon Hydrogen Donor Count 0 Chemaxon Polar Surface Area 25.78 Å2 Chemaxon Rotatable Bond Count 3 Chemaxon Refractivity 110.35 m3·mol-1 Chemaxon Polarizability 40.48 Å3 Chemaxon Number of Rings 5 Chemaxon Bioavailability 1 Chemaxon Rule of Five No Chemaxon Ghose Filter Yes Chemaxon Veber's Rule Yes Chemaxon MDDR-like规则 No Chemaxon - Predicted ADMET Features
-
Property Value Probability Human Intestinal Absorption + 0.9969 Blood Brain Barrier + 0.9814 Caco-2 permeable - 0.5408 P-glycoprotein substrate Non-substrate 0.7327 P-glycoprotein inhibitor I Inhibitor 0.5391 P-glycoprotein inhibitor II Non-inhibitor 0.6374 Renal organic cation transporter Non-inhibitor 0.6211 CYP450 2 c9路径替换rate Non-substrate 0.8065 CYP450 2D6 substrate Non-substrate 0.8558 CYP450 3A4 substrate Non-substrate 0.6805 CYP450 1A2 substrate Inhibitor 0.8858 CYP450 2C9 inhibitor Inhibitor 0.7204 CYP450 2D6 inhibitor Non-inhibitor 0.5921 CYP450 2C19 inhibitor Inhibitor 0.7743 CYP450 3A4 inhibitor Inhibitor 0.7841 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.9227 Ames test AMES toxic 0.5953 Carcinogenicity Non-carcinogens 0.9593 Biodegradation Not ready biodegradable 0.9916 Rat acute toxicity 2.6978 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9145 hERG inhibition (predictor II) Non-inhibitor 0.5933
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
Targets
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insights and accelerate drug research.
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- Kind
- Protein
- Organism
- Humans
- Pharmacological action
-
Unknown
- General Function
- Nadp binding
- Specific Function
- Maintains high levels of reduced glutathione in the cytosol.
- Gene Name
- GSR
- Uniprot ID
- P00390
- Uniprot Name
- Glutathione reductase, mitochondrial
- 分子量
- 56256.565 Da
References
- Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [Article]
Drug created at September 15, 2010 21:21 / Updated at June 12, 2020 16:52