Identification
- Generic Name
- Salophen iron chelate
- DrugBank Accession Number
- DB04811
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for Salophen iron chelate (DB04811)
- Weight
- Average: 370.182
Monoisotopic: 370.040469835 - Chemical Formula
- C20H14FeN2O2
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
Reduce drug development failure ratesBuild, train, & validate machine-learning modelswith evidence-based and structured datasets.Build, train, & validate predictive machine-learning models with structured datasets.- Contraindications & Blackbox Warnings
Prevent Adverse Drug Events TodayTap into our Clinical API for life-saving information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events with our Clinical API- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UHeme oxygenase Not Available Corynebacterium diphtheriae - 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
Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!Improve decision support & research outcomes with our structured adverse effects data.- 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
- BSPYTUHYTMXMCB-JKBLJYNNSA-L
- InChI
- InChI=1S/C20H16N2O2.Fe/c23-19-11-5-1-7-15(19)13-21-17-9-3-4-10-18(17)22-14-16-8-2-6-12-20(16)24;/h1-14,23-24H;/q;+4/p-2/b21-13+,22-14+;
- IUPAC Name
- lambda4-iron(4+) 2-[(E)-({2-[(E)-[(2-oxidophenyl)methylidene]amino]phenyl}imino)methyl]benzen-1-olate
- SMILES
- [Fe+4].[H]\C(=N/C1=CC=CC=C1\N=C(/[H])C1=CC=CC=C1[O-])C1=CC=CC=C1[O-]
References
Clinical Trials
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 3.36e-05 mg/mL ALOGPS logP 6.02 ALOGPS logP 5.11 Chemaxon logS -7.2 ALOGPS pKa (Strongest Acidic) 8.03 Chemaxon pKa (Strongest Basic) 0.58 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 0 Chemaxon Polar Surface Area 70.84 Å2 Chemaxon Rotatable Bond Count 4 Chemaxon Refractivity 121.78 m3·mol-1 Chemaxon Polarizability 33.98 Å3 Chemaxon Number of Rings 3 Chemaxon Bioavailability 1 Chemaxon Rule of Five No Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.9322 Blood Brain Barrier - 0.6177 Caco-2 permeable + 0.6013 P-glycoprotein substrate Non-substrate 0.5161 P-glycoprotein inhibitor I Inhibitor 0.7348 P-glycoprotein inhibitor II Non-inhibitor 0.9299 Renal organic cation transporter Non-inhibitor 0.859 CYP450 2C9 substrate Non-substrate 0.8041 CYP450 2D6 substrate Non-substrate 0.8248 CYP450 3A4 substrate Non-substrate 0.6485 CYP450 1A2 substrate Inhibitor 0.7581 CYP450 2C9 inhibitor Inhibitor 0.5632 CYP450 2D6 inhibitor Non-inhibitor 0.7164 CYP450 2C19 inhibitor Non-inhibitor 0.5546 CYP450 3A4 inhibitor Non-inhibitor 0.6687 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.8497 Ames test AMES toxic 0.6466 Carcinogenicity Non-carcinogens 0.7499 Biodegradation Not ready biodegradable 0.9539 Rat acute toxicity 2.2034 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.7889 hERG inhibition (predictor II) Non-inhibitor 0.8308
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
- Not Available
- Chromatographic Properties
Collision Cross Sections (CCS)
Not Available
Targets
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- Kind
- Protein
- Organism
- Corynebacterium diphtheriae
- Pharmacological action
- Unknown
- General Function
- Metal ion binding
- Specific Function
- Not Available
- Gene Name
- hmuO
- Uniprot ID
- Q54AI1
- Uniprot Name
- Heme oxygenase
- Molecular Weight
- 24137.96 Da
Drug created at September 11, 2007 17:49 / Updated at June 12, 2020 16:52