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

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Contraindications & Blackbox Warnings
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Pharmacodynamics

Not Available

Mechanism of action
Target Actions Organism
UMyoglobin Not Available Humans
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/ADRsBrowse all" title="" id="snp-actions-info" class="drug-info-popup" href="javascript:void(0);">
Not Available

Interactions

Drug InteractionsLearn More" title="" id="structured-interactions-info" class="drug-info-popup" href="javascript:void(0);">
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 TrialsLearn More" title="" id="clinical-trials-info" class="drug-info-popup" href="javascript:void(0);">
Phase Status Purpose Conditions Count

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
Property Value Source
Water Solubility 0.00297 mg/mL ALOGPS
logP 5.16 ALOGPS
logP 4.63 Chemaxon
logS -5.2 ALOGPS
pKa (Strongest Acidic) 14.67 Chemaxon
pKa (Strongest Basic) 5.23 Chemaxon
Physiological Charge 0 Chemaxon
Hydrogen Acceptor Count 4 Chemaxon
Hydrogen Donor Count 0 Chemaxon
Polar Surface Area 51.56 Å2 Chemaxon
Rotatable Bond Count 0 Chemaxon
Refractivity 93.68 m3·mol-1 Chemaxon
Polarizability 34.1 Å3 Chemaxon
Number of Rings 5 Chemaxon
Bioavailability 1 Chemaxon
Rule of Five Yes Chemaxon
Ghose Filter Yes Chemaxon
Veber's Rule No Chemaxon
MDDR-like Rule No Chemaxon
Predicted ADMET Features
Property Value Probability
Human Intestinal Absorption + 0.9481
Blood Brain Barrier + 0.9331
Caco-2 permeable - 0.5157
P-glycoprotein substrate Non-substrate 0.6897
P-glycoprotein inhibitor I Non-inhibitor 0.6704
P-glycoprotein inhibitor II Non-inhibitor 0.5695
Renal organic cation transporter Non-inhibitor 0.5664
CYP450 2C9 substrate Non-substrate 0.6953
CYP450 2D6 substrate Non-substrate 0.8144
CYP450 3A4 substrate Non-substrate 0.5555
CYP450 1A2 substrate Inhibitor 0.7013
CYP450 2C9 inhibitor Non-inhibitor 0.6295
CYP450 2D6 inhibitor Non-inhibitor 0.8293
CYP450 2C19 inhibitor Non-inhibitor 0.5717
CYP450 3A4 inhibitor Non-inhibitor 0.7385
CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.7969
Ames test AMES toxic 0.5181
Carcinogenicity Non-carcinogens 0.9294
Biodegradation Not ready biodegradable 1.0
Rat acute toxicity 2.6788 LD50, mol/kg Not applicable
hERG inhibition (predictor I) Weak inhibitor 0.9035
hERG inhibition (predictor II) Non-inhibitor 0.907
ADMET data is predicted usingadmetSAR, 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
作为储备供应氧气和facilitates the movement of oxygen within muscles.
Gene Name
MB
Uniprot ID
P02144
Uniprot Name
Myoglobin
分子量
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