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Phenylferricrocin-iron

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Identification

Generic Name
Phenylferricrocin-iron
DrugBank Accession Number
DB02626
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Similar Structures
Weight
Average: 833.667
Monoisotopic: 833.300660274
Chemical Formula
C34H51FeN9O12
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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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

Adverse Effects
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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
SJKVBDKBQHKHPK-OVSNALSBSA-N
InChI
InChI=1S/C34H51N9O12.Fe/c1-21(44)41(53)15-7-12-25-31(49)35-20-30(48)38-28(18-24-10-5-4-6-11-24)32(50)36-19-29(47)37-26(13-8-16-42(54)22(2)45)33(51)40-27(34(52)39-25)14-9-17-43(55)23(3)46;/h4-6,10-11,25-28,53-55H,7-9,12-20H2,1-3H3,(H,35,49)(H,36,50)(H,37,47)(H,38,48)(H,39,52)(H,40,51);/t25-,26-,27-,28+;/m0./s1
IUPAC Name
N-{3-[(2S,5S,11R,17S)-11-benzyl-5,17-bis[3-(N-hydroxyacetamido)propyl]-3,6,9,12,15,18-hexaoxo-1,4,7,10,13,16-hexaazacyclooctadecan-2-yl]propyl}-N-hydroxyacetamide iron
SMILES
[Fe].CC(=O)N(O)CCC[C@@H]1NC(=O)CNC(=O)[C@@H](CC2=CC=CC=C2)NC(=O)CNC(=O)[C@H](CCCN(O)C(C)=O)NC(=O)[C@H](CCCN(O)C(C)=O)NC1=O

References

General References
Not Available
PubChem Compound
131704212
PubChem Substance
46508109
ChemSpider
26329776
PDBe Ligand
PFC

Clinical Trials

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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 Solubility0.563 mg/mLALOGPS
logP-0.26ALOGPS
logP-5Chemaxon
logS-3.1ALOGPS
pKa (Strongest Acidic)7.93Chemaxon
pKa (Strongest Basic)-5.7Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count12Chemaxon
Hydrogen Donor Count9Chemaxon
Polar Surface Area296.22 Å2Chemaxon
Rotatable Bond Count14Chemaxon
Refractivity191.17 m3·mol-1Chemaxon
Polarizability78.48 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability0Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption-0.6211
Blood Brain Barrier-0.7423
Caco-2 permeable-0.704
P-glycoprotein substrateSubstrate0.7493
P-glycoprotein inhibitor INon-inhibitor0.8135
P-glycoprotein inhibitor IINon-inhibitor0.9809
Renal organic cation transporterNon-inhibitor0.9331
CYP450 2C9 substrateNon-substrate0.7903
CYP450 2D6 substrateNon-substrate0.8059
CYP450 3A4 substrateSubstrate0.5208
CYP450 1A2 substrateNon-inhibitor0.9006
CYP450 2C9 inhibitorNon-inhibitor0.8349
CYP450 2D6 inhibitorNon-inhibitor0.8935
CYP450 2C19 inhibitorNon-inhibitor0.8171
CYP450 3A4 inhibitorNon-inhibitor0.7169
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9925
Ames testNon AMES toxic0.6168
CarcinogenicityNon-carcinogens0.8193
BiodegradationNot ready biodegradable1.0
Rat acute toxicity2.5084 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9631
hERG inhibition (predictor II)Non-inhibitor0.7373
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
Not Available
Chromatographic Properties
Collision Cross Sections (CCS)
Not Available

Targets

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Details1. Ferrichrome-iron receptor
Kind
Protein
Organism
Escherichia coli (strain K12)
Pharmacological action
Unknown
General Function
Involved in the uptake of iron in complex with ferrichrome, a hydroxamate-type siderophore. Binds and transports ferrichrome-iron across the outer membrane (PubMed:1089064, PubMed:2066336). In addition to its role in ferrichrome-iron transport, transports the antibiotic albomycin, which is a structural analog of ferrichrome, and acts as a receptor for colicin M, microcin J25 and bacteriophages T1, T5, phi80 and UC-1 (PubMed:1089064, PubMed:2066336, PubMed:353030, PubMed:8617231). The energy source, which is required for all FhuA functions except infection by phage T5, is provided by the inner membrane TonB system (PubMed:12427941, PubMed:353030, PubMed:9353297).
Specific Function
iron ion binding
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. [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]

Drug created at June 13, 2005 13:24 / Updated at August 01, 2020 13:44