12-Phenylheme

Identification

Generic Name
12-Phenylheme
DrugBank Accession Number
DB02468
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Weight
Average: 694.599
Monoisotopic: 694.224247857
Chemical Formula
C40H38FeN4O4
Synonyms
Not Available

Pharmacology

Indication

Not Available

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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UHeme oxygenase 1Not AvailableHumans
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

Adverse Effects
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Toxicity

Not Available

Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.
Not Available
Food Interactions
Not Available

Categories

Drug Categories
Not Available
Classification
Not classified
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
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[11.9.1.1^{1,8}.1^{3,21}.0^{2,6}.0^{16,23}.0^{18,22}.0^{11,25}]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

References

General References
Not Available
PubChem Compound
131704203
PubChem Substance
46505538
PDBe Ligand
1FH

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

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)3.56Chemaxon
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

Targets

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Kind
Protein
Organism
Humans
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. [Article]
  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. [Article]

Drug created at June 13, 2005 13:24 / Updated at July 02, 2020 13:17