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Identification
Name2-Phenylheme
Accession NumberDB03906  (EXPT00117)
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: 692.583
Monoisotopic: 692.208597793
Chemical FormulaC40H36FeN4O4
InChI KeyInChIKey=RHCCVTLDOSIQDM-NULOGZTHSA-L
InChI
InChI=1S/C40H38N4O4.Fe/c1-7-26-21(3)30-18-32-23(5)28(14-16-36(45)46)39(43-32)38(25-12-10-9-11-13-25)40-29(15-17-37(47)48)24(6)33(44-40)20-35-27(8-2)22(4)31(42-35)19-34(26)41-30;/h7-13,18-20H,1-2,14-17H2,3-6H3,(H4,41,42,43,44,45,46,47,48);/q;+4/p-2/b30-18-,31-19-,32-18-,33-20-,34-19-,35-20-,39-38-,40-38-;
IUPAC Name
5,9-bis(2-carboxyethyl)-14,19-diethenyl-4,10,15,20-tetramethyl-7-phenyl-2λ⁵,22,23λ⁵,25-tetraaza-1-ferraoctacyclo[11.9.1.1¹,⁸.1³,²¹.0²,⁶.0¹⁶,²³.0¹⁸,²².0¹¹,²⁵]pentacosa-2,4,6,8,10,12,14,16(23),17,19,21(24)-undecaene-2,23-bis(ylium)
SMILES
CC1=C(C=C)C2=CC3=[N+]4C(=CC5=C(C)C(CCC(O)=O)=C6N5[Fe]44N2C1=CC1=[N+]4C(C(CCC(O)=O)=C1C)=C6C1=CC=CC=C1)C(C=C)=C3C
Taxonomy
ClassificationNot classified
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-0.5334
Blood Brain Barrier-0.5405
Caco-2 permeable-0.591
P-glycoprotein substrateSubstrate0.6696
P-glycoprotein inhibitor INon-inhibitor0.5288
P-glycoprotein inhibitor IIInhibitor0.5836
Renal organic cation transporterNon-inhibitor0.8268
CYP450 2C9 substrateNon-substrate0.7234
CYP450 2D6 substrateNon-substrate0.8156
CYP450 3A4 substrateSubstrate0.6078
CYP450 1A2 substrateInhibitor0.6165
CYP450 2C9 inhibitorNon-inhibitor0.6944
CYP450 2D6 inhibitorNon-inhibitor0.5786
CYP450 2C19 inhibitorNon-inhibitor0.743
CYP450 3A4 inhibitorNon-inhibitor0.6986
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.6002
Ames testNon AMES toxic0.6101
CarcinogenicityNon-carcinogens0.859
BiodegradationNot ready biodegradable1.0
Rat acute toxicity2.6815 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9453
hERG inhibition (predictor II)Non-inhibitor0.8682
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 Solubility0.000717 mg/mLALOGPS
logP0.38ALOGPS
logP3.87ChemAxon
logS-6ALOGPS
pKa (Strongest Acidic)3.53ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area92.22 Å2ChemAxon
Rotatable Bond Count9ChemAxon
Refractivity194.91 m3·mol-1ChemAxon
Polarizability77.87 Å3ChemAxon
Number of Rings9ChemAxon
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 Entries
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

Targets

Kind
Protein
Organism
Human
Pharmacological action
unknown
General Function:
Signal transducer activity
Specific Function:
Heme oxygenase cleaves the heme ring at the alpha methene bridge to form biliverdin. Biliverdin is subsequently converted to bilirubin by biliverdin reductase. Under physiological conditions, the activity of heme oxygenase is highest in the spleen, where senescent erythrocytes are sequestrated and destroyed. Exhibits cytoprotective effects since excess of free heme sensitizes cells to undergo a...
Gene Name:
HMOX1
Uniprot ID:
P09601
Molecular Weight:
32818.345 Da
References
  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [PubMed:17139284 ]
  2. Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [PubMed:17016423 ]
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Drug created on June 13, 2005 07:24 / Updated on August 17, 2016 12:23