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Identification
Name2-(2-PHENYL-3-PYRIDIN-2-YL-4,5,6,7-TETRAHYDRO-2H-ISOPHOSPHINDOL-1-YL)PYRIDINE
Accession NumberDB07393
TypeSmall Molecule
GroupsExperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
External Identifiers Not Available
Approved Prescription ProductsNot Available
Approved Generic Prescription ProductsNot Available
Approved Over the Counter ProductsNot Available
Unapproved/Other Products Not Available
International BrandsNot Available
Brand mixturesNot Available
SaltsNot Available
CategoriesNot Available
UNIINot Available
CAS numberNot Available
WeightAverage: 368.4107
Monoisotopic: 368.144235194
Chemical FormulaC24H21N2P
InChI KeyInChIKey=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
Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as phenylphosphines and derivatives. These are compounds containing a phenylphosphine, which consists of phosphine substituent bound to a phenyl group.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassPhenylphosphines and derivatives
Direct ParentPhenylphosphines and derivatives
Alternative Parents
Substituents
  • Phenylphosphine
  • Pyridine
  • Heteroaromatic compound
  • Phosphole
  • Phosphacycle
  • Azacycle
  • Organoheterocyclic compound
  • Hydrocarbon derivative
  • Organophosphorus compound
  • Organonitrogen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Pharmacology
IndicationNot Available
PharmacodynamicsNot Available
Mechanism of actionNot Available
Related Articles
AbsorptionNot Available
Volume of distributionNot Available
Protein bindingNot Available
MetabolismNot Available
Route of eliminationNot Available
Half lifeNot Available
ClearanceNot Available
ToxicityNot Available
Affected organismsNot Available
PathwaysNot Available
SNP Mediated EffectsNot Available
SNP Mediated Adverse Drug ReactionsNot Available
ADMET
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 )
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
StateSolid
Experimental PropertiesNot 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 FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Mass Spec (NIST)Not Available
SpectraNot Available
References
Synthesis ReferenceNot Available
General ReferencesNot Available
External Links
ATC CodesNot Available
AHFS CodesNot Available
PDB EntriesNot Available
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot 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
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 ]
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Drug created on September 15, 2010 15:21 / Updated on September 16, 2013 18:06