Ferricrocin-iron

Identification

Name
Ferricrocin-iron
Accession Number
DB03574  (EXPT01403)
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
Categories
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 776.601
Monoisotopic: 776.286098
Chemical Formula
C28H50FeN9O13
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

Pharmacology

Indication
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UFerrichrome-iron receptorNot AvailableEscherichia 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
Toxicity
Not Available
Affected organisms
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

References

General References
Not Available
External Links
PubChem Compound
131704255
PubChem Substance
46506127
PDBe Ligand
FCI

Clinical Trials

Clinical Trials
Not Available

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 Solubility1.66 mg/mLALOGPS
logP-0.42ALOGPS
logP-7.7ChemAxon
logS-2.7ALOGPS
pKa (Strongest Acidic)7.93ChemAxon
pKa (Strongest Basic)-5.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count13ChemAxon
Hydrogen Donor Count13ChemAxon
Polar Surface Area367.66 Å2ChemAxon
Rotatable Bond Count13ChemAxon
Refractivity205.52 m3·mol-1ChemAxon
Polarizability72.82 Å3ChemAxon
Number of Rings1ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.5246
Blood Brain Barrier-0.8761
Caco-2 permeable-0.678
P-glycoprotein substrateSubstrate0.6384
P-glycoprotein inhibitor INon-inhibitor0.7345
P-glycoprotein inhibitor IINon-inhibitor0.9491
Renal organic cation transporterNon-inhibitor0.9555
CYP450 2C9 substrateNon-substrate0.8413
CYP450 2D6 substrateNon-substrate0.808
CYP450 3A4 substrateSubstrate0.5482
CYP450 1A2 substrateNon-inhibitor0.8624
CYP450 2C9 inhibitorNon-inhibitor0.8228
CYP450 2D6 inhibitorNon-inhibitor0.8908
CYP450 2C19 inhibitorNon-inhibitor0.8035
CYP450 3A4 inhibitorNon-inhibitor0.802
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9918
Ames testNon AMES toxic0.5726
CarcinogenicityNon-carcinogens0.8032
BiodegradationNot ready biodegradable0.9617
Rat acute toxicity2.6398 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9735
hERG inhibition (predictor II)Non-inhibitor0.8336
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
Not Available

Taxonomy

Classification
Not classified

Targets

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
  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [PubMed:17139284]
  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. [PubMed:17016423]

Drug created on June 13, 2005 07:24 / Updated on March 01, 2020 19:11

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