Identification
- Generic Name
- Salophen-10-carboxylate iron chelate
- DrugBank Accession Number
- DB04810
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for Salophen-10-carboxylate iron chelate (DB04810)
- Weight
- Average: 414.192
Monoisotopic: 414.030299079 - Chemical Formula
- C21H14FeN2O4
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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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
- AYPNHSRYHHHKFU-HPUGBGFMSA-L
- InChI
- InChI=1S/C21H16N2O4.Fe/c24-19-7-3-1-5-15(19)12-22-17-10-9-14(21(26)27)11-18(17)23-13-16-6-2-4-8-20(16)25;/h1-13,24-25H,(H,26,27);/q;+4/p-2/b22-12+,23-13+;
- IUPAC Name
- lambda4-iron(4+) 2-[(E)-({5-carboxy-2-[(E)-[(2-oxidophenyl)methylidene]amino]phenyl}imino)methyl]benzen-1-olate
- SMILES
- [Fe+4].[H]\C(=N/C1=C(C=C(C=C1)C(O)=O)/N=C(\[H])C1=CC=CC=C1[O-])C1=CC=CC=C1[O-]
References
- General References
- Not Available
- External Links
- PDB Entries
- 1wzf
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 9.22e-05 mg/mL ALOGPS logP 5.47 ALOGPS logP 4.77 Chemaxon logS -6.8 ALOGPS pKa (Strongest Acidic) 4.67 Chemaxon pKa (Strongest Basic) -0.21 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 6 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 108.14 Å2 Chemaxon Rotatable Bond Count 5 Chemaxon Refractivity 129.04 m3·mol-1 Chemaxon Polarizability 37.34 Å3 Chemaxon Number of Rings 3 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 - 0.5089 Blood Brain Barrier - 0.9417 Caco-2 permeable - 0.5782 P-glycoprotein substrate Substrate 0.5162 P-glycoprotein inhibitor I Non-inhibitor 0.6178 P-glycoprotein inhibitor II Non-inhibitor 0.9739 Renal organic cation transporter Non-inhibitor 0.9223 CYP450 2C9 substrate Non-substrate 0.7774 CYP450 2D6 substrate Non-substrate 0.8606 CYP450 3A4 substrate Non-substrate 0.6656 CYP450 1A2 substrate Non-inhibitor 0.5799 CYP450 2C9 inhibitor Non-inhibitor 0.7427 CYP450 2D6 inhibitor Non-inhibitor 0.8571 CYP450 2C19 inhibitor Non-inhibitor 0.8437 CYP450 3A4 inhibitor Non-inhibitor 0.8859 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.7238 Ames test Non AMES toxic 0.7431 Carcinogenicity Non-carcinogens 0.787 Biodegradation Not ready biodegradable 0.8555 Rat acute toxicity 1.9467 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9256 hERG inhibition (predictor II) Non-inhibitor 0.9079
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