2-(2-PHENYL-3-PYRIDIN-2-YL-4,5,6,7-TETRAHYDRO-2H-ISOPHOSPHINDOL-1-YL)PYRIDINE

Identification

Name
2-(2-PHENYL-3-PYRIDIN-2-YL-4,5,6,7-TETRAHYDRO-2H-ISOPHOSPHINDOL-1-YL)PYRIDINE
Accession Number
DB07393
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
Categories
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 368.4107
Monoisotopic: 368.144235194
Chemical Formula
C24H21N2P
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

Pharmacology

Indication
Not Available
Structured Indications
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UGlutathione reductase, mitochondrialNot AvailableHuman
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
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
PubChem Compound
11505541
PubChem Substance
99443864
ChemSpider
9680340
HET
AUP
PDB Entries
2aaq

Clinical Trials

Clinical Trials
Not Available

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
PropertyValueSource
Water Solubility0.00464 mg/mLALOGPS
logP5.35ALOGPS
logP5.16ChemAxon
logS-4.9ALOGPS
pKa (Strongest Basic)4.14ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area25.78 Å2ChemAxon
Rotatable Bond Count3ChemAxon
Refractivity110.35 m3·mol-1ChemAxon
Polarizability40.48 Å3ChemAxon
Number of Rings5ChemAxon
Bioavailability1ChemAxon
Rule of FiveNoChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.9969
Blood Brain Barrier+0.9814
Caco-2 permeable-0.5408
P-glycoprotein substrateNon-substrate0.7327
P-glycoprotein inhibitor IInhibitor0.5391
P-glycoprotein inhibitor IINon-inhibitor0.6374
Renal organic cation transporterNon-inhibitor0.6211
CYP450 2C9 substrateNon-substrate0.8065
CYP450 2D6 substrateNon-substrate0.8558
CYP450 3A4 substrateNon-substrate0.6805
CYP450 1A2 substrateInhibitor0.8858
CYP450 2C9 inhibitorInhibitor0.7204
CYP450 2D6 inhibitorNon-inhibitor0.5921
CYP450 2C19 inhibitorInhibitor0.7743
CYP450 3A4 inhibitorInhibitor0.7841
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.9227
Ames testAMES toxic0.5953
CarcinogenicityNon-carcinogens0.9593
BiodegradationNot ready biodegradable0.9916
Rat acute toxicity2.6978 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9145
hERG inhibition (predictor II)Non-inhibitor0.5933
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Taxonomy

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
Benzenoid / Pyridine / Monocyclic benzene moiety / Heteroaromatic compound / Phosphole / Phosphacycle / Azacycle / Organic nitrogen compound / Organopnictogen compound / Hydrocarbon derivative
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available

Targets

Kind
Protein
Organism
Human
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
Molecular Weight
56256.565 Da
References
  1. 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. [PubMed:10592235]

Drug created on September 15, 2010 15:21 / Updated on December 01, 2017 15:50