2-Phenylheme

Identification

Name
2-Phenylheme
Accession Number
DB03906  (EXPT00117)
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: 692.583
Monoisotopic: 692.208597793
Chemical Formula
C40H36FeN4O4
InChI Key
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

Pharmacology

Indication
Not Available
Structured Indications
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UHeme oxygenase 1Not 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
17753777
PubChem Substance
46508548
ChemSpider
25057557
HET
2FH
PDB Entries
1s13

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 Solubility0.000717 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 FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
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)

Spectra

Mass Spec (NIST)
Not Available
Spectra
Not Available

Taxonomy

Classification
Not classified

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 a...
Gene Name
HMOX1
Uniprot ID
P09601
Uniprot Name
Heme oxygenase 1
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]

Drug created on June 13, 2005 07:24 / Updated on December 01, 2017 15:20