Identification

Generic Name
Porphyrin Fe(III)
DrugBank Accession Number
DB01710
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Weight
Average: 364.187
Monoisotopic: 364.039487
Chemical Formula
C20H12FeN4
Synonyms
Not Available

Pharmacology

Indication

Not Available

Reduce drug development failure rates
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Contraindications & Blackbox Warnings
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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UMyoglobinNot 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
ORDDZWUXFDJWPR-QDJBTJTOSA-N
InChI
InChI=1S/C20H12N4.Fe/c1-2-14-10-16-5-6-18(23-16)12-20-8-7-19(24-20)11-17-4-3-15(22-17)9-13(1)21-14;/h1-12H;/q-2;+5/b13-9-,14-10-,15-9-,16-10-,17-11-,18-12-,19-11-,20-12-;
IUPAC Name
lambda5-iron(5+) 21,22,23,24-tetraazapentacyclo[16.2.1.1^{3,6}.1^{8,11}.1^{13,16}]tetracosa-1,3(24),4,6,8,10,12,14,16(22),17,19-undecaene-21,23-diide
SMILES
[Fe+5].[H]C1=C([H])/C2=C([H])/C3=N/C(/C([H])=C3[H])=C([H])\C3=C([H])C([H])=C([N-]3)/C([H])=C3\N=C(C([H])=C3[H])\C(\[H])=C\1/[N-]\2

References

General References
Not Available
PubChem Compound
131704177
PubChem Substance
46508850
ChemSpider
10137856
PDBe Ligand
POR

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 Solubility0.00297 mg/mLALOGPS
logP5.16ALOGPS
logP4.63ChemAxon
logS-5.2ALOGPS
pKa (Strongest Acidic)14.67ChemAxon
pKa (Strongest Basic)5.23ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area51.56 Å2ChemAxon
Rotatable Bond Count0ChemAxon
Refractivity93.68 m3·mol-1ChemAxon
Polarizability34.1 Å3ChemAxon
Number of Rings5ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9481
Blood Brain Barrier+0.9331
Caco-2 permeable-0.5157
P-glycoprotein substrateNon-substrate0.6897
P-glycoprotein inhibitor INon-inhibitor0.6704
P-glycoprotein inhibitor IINon-inhibitor0.5695
Renal organic cation transporterNon-inhibitor0.5664
CYP450 2C9 substrateNon-substrate0.6953
CYP450 2D6 substrateNon-substrate0.8144
CYP450 3A4 substrateNon-substrate0.5555
CYP450 1A2 substrateInhibitor0.7013
CYP450 2C9 inhibitorNon-inhibitor0.6295
CYP450 2D6 inhibitorNon-inhibitor0.8293
CYP450 2C19 inhibitorNon-inhibitor0.5717
CYP450 3A4 inhibitorNon-inhibitor0.7385
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.7969
Ames testAMES toxic0.5181
CarcinogenicityNon-carcinogens0.9294
BiodegradationNot ready biodegradable1.0
Rat acute toxicity2.6788 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9035
hERG inhibition (predictor II)Non-inhibitor0.907
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
Oxygen transporter activity
Specific Function
Serves as a reserve supply of oxygen and facilitates the movement of oxygen within muscles.
Gene Name
MB
Uniprot ID
P02144
Uniprot Name
Myoglobin
Molecular Weight
17183.725 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]
  3. 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. [Article]

Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:51