Identification
- Generic Name
- Ferricrocin-iron
- DrugBank Accession Number
- DB03574
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for Ferricrocin-iron (DB03574)
- Weight
- Average: 776.601
Monoisotopic: 776.286098 - Chemical Formula
- C28H50FeN9O13
- 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 UFerrichrome-iron receptor Not Available Escherichia coli (strain K12) - 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
- QLXOENUMLPDRSK-AFXYHRJJSA-Q
- InChI
- InChI=1S/C28H47N9O13.Fe/c1-16(39)35(48)10-4-7-19-25(44)29-14-24(43)32-22(15-38)26(45)30-13-23(42)31-20(8-5-11-36(49)17(2)40)27(46)34-21(28(47)33-19)9-6-12-37(50)18(3)41;/h19-22,38,48-50H,4-15H2,1-3H3,(H,29,44)(H,30,45)(H,31,42)(H,32,43)(H,33,47)(H,34,46);/p+3/t19-,20-,21-,22+;/m0./s1
- IUPAC Name
- (3S,6S,9S,15R)-3,6,9-tris({3-[hydroxy(1-oxidaniumylideneethyl)amino]propyl})-15-(hydroxymethyl)-1,4,7,10,13,16-hexaazacyclooctadecane-2,5,8,11,14,17-hexone iron
- SMILES
- [Fe].[H][C@@]1(CCCN(O)C(C)=[OH+])NC(=O)CNC(=O)[C@@H](CO)NC(=O)CNC(=O)[C@]([H])(CCCN(O)C(C)=[OH+])NC(=O)[C@]([H])(CCCN(O)C(C)=[OH+])NC1=O
References
- General References
- Not Available
- External Links
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 1.66 mg/mL ALOGPS logP -0.42 ALOGPS logP -7.7 Chemaxon logS -2.7 ALOGPS pKa (Strongest Acidic) 7.93 Chemaxon pKa (Strongest Basic) -5.7 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 13 Chemaxon Hydrogen Donor Count 13 Chemaxon Polar Surface Area 367.66 Å2 Chemaxon Rotatable Bond Count 13 Chemaxon Refractivity 205.52 m3·mol-1 Chemaxon Polarizability 72.82 Å3 Chemaxon Number of Rings 1 Chemaxon Bioavailability 0 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.5246 Blood Brain Barrier - 0.8761 Caco-2 permeable - 0.678 P-glycoprotein substrate Substrate 0.6384 P-glycoprotein inhibitor I Non-inhibitor 0.7345 P-glycoprotein inhibitor II Non-inhibitor 0.9491 Renal organic cation transporter Non-inhibitor 0.9555 CYP450 2C9 substrate Non-substrate 0.8413 CYP450 2D6 substrate Non-substrate 0.808 CYP450 3A4 substrate Substrate 0.5482 CYP450 1A2 substrate Non-inhibitor 0.8624 CYP450 2C9 inhibitor Non-inhibitor 0.8228 CYP450 2D6 inhibitor Non-inhibitor 0.8908 CYP450 2C19 inhibitor Non-inhibitor 0.8035 CYP450 3A4 inhibitor Non-inhibitor 0.802 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9918 Ames test Non AMES toxic 0.5726 Carcinogenicity Non-carcinogens 0.8032 Biodegradation Not ready biodegradable 0.9617 Rat acute toxicity 2.6398 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9735 hERG inhibition (predictor II) Non-inhibitor 0.8336
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
- Escherichia coli (strain K12)
- Pharmacological action
- Unknown
- General Function
- Virion binding
- Specific Function
- This receptor binds the ferrichrome-iron ligand. It interacts with the TonB protein, which is responsible for energy coupling of the ferrichrome-promoted iron transport system. Acts as a receptor f...
- Gene Name
- fhuA
- Uniprot ID
- P06971
- Uniprot Name
- Ferrichrome-iron receptor
- Molecular Weight
- 82181.75 Da
References
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52