12-Phenylheme

Identification

Name
12-Phenylheme
Accession Number
DB02468  (EXPT00073)
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: 694.599
Monoisotopic: 694.224247857
Chemical Formula
C40H38FeN4O4
InChI Key
ULDWFUFUNJMSCJ-ZXHVEAKLSA-N
InChI
InChI=1S/C40H38N4O4.Fe/c1-7-26-24(6)39-38(25-12-10-9-11-13-25)40-27(8-2)21(3)32(43-40)18-30-22(4)28(14-16-36(45)46)34(41-30)20-35-29(15-17-37(47)48)23(5)31(42-35)19-33(26)44-39;/h7-13,18-20,24,26H,1-2,14-17H2,3-6H3,(H,45,46)(H,47,48);/q-4;+6/b30-18-,33-19-,34-20-,39-38-;
IUPAC Name
5,9-bis(2-carboxyethyl)-15,20-diethenyl-4,10,14,19-tetramethyl-17-phenyl-2,22,23,25-tetraaza-1-ferraoctacyclo[11.9.1.1¹,⁸.1³,²¹.0²,⁶.0¹⁶,²³.0¹⁸,²².0¹¹,²⁵]pentacosa-3,5,7,9,11,13,15,17,21(24)-nonaene-1,1-bis(ylium)
SMILES
CC1C(C=C)C2=CC3=C(C)C(CCC(O)=O)=C4C=C5N6C(=CC7=C(C)C(C=C)=C8N7[Fe++]6(N34)N2C1=C8C1=CC=CC=C1)C(C)=C5CCC(O)=O

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
131704203
PubChem Substance
46505538
HET
1FH

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 Solubility0.00274 mg/mLALOGPS
logP6.4ALOGPS
logP8.64ChemAxon
logS-5.4ALOGPS
pKa (Strongest Acidic)3.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area94.32 Å2ChemAxon
Rotatable Bond Count9ChemAxon
Refractivity194.59 m3·mol-1ChemAxon
Polarizability78.93 Å3ChemAxon
Number of Rings9ChemAxon
Bioavailability0ChemAxon
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 14:58