Identification

Generic Name
Coprogen
DrugBank Accession Number
DB01747
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Weight
Average: 821.683
Monoisotopic: 821.301997
Chemical Formula
C35H53FeN6O13
Synonyms
Not Available

Pharmacology

Indication

Not Available

Reduce drug development failure rates
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Contraindications & Blackbox Warnings
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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UIron(3+)-hydroxamate-binding protein FhuDNot 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
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as n-acyl-alpha amino acids and derivatives. These are compounds containing an alpha amino acid (or a derivative thereof) which bears an acyl group at its terminal nitrogen atom.
Kingdom
Organic compounds
Super Class
Organic acids and derivatives
Class
Carboxylic acids and derivatives
Sub Class
Amino acids, peptides, and analogues
Direct Parent
N-acyl-alpha amino acids and derivatives
Alternative Parents
Alpha amino acid esters / 2,5-dioxopiperazines / Fatty acid esters / Acetamides / Secondary carboxylic acid amides / Carboxylic acid esters / Lactams / Azacyclic compounds / Organic transition metal salts / Monocarboxylic acids and derivatives
show 7 more
Substituents
1,4-diazinane / 2,5-dioxopiperazine / Acetamide / Alcohol / Aliphatic heteromonocyclic compound / Alpha-amino acid ester / Azacycle / Carbonyl group / Carboxamide group / Carboxylic acid ester
show 20 more
Molecular Framework
Aliphatic heteromonocyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
9262JXU362
CAS number
31418-71-0
InChI Key
FQIVLXIUJLOKPL-DWZMLRRXSA-N
InChI
InChI=1S/C35H53N6O13.Fe/c1-23(11-17-42)20-30(45)39(51)14-5-8-27-33(48)38-28(34(49)37-27)9-6-15-40(52)32(47)22-25(3)13-19-54-35(50)29(36-26(4)44)10-7-16-41(53)31(46)21-24(2)12-18-43;/h20-22,27-29,42-43H,5-19H2,1-4H3,(H,36,44)(H,37,49)(H,38,48);/q-3;+3/b23-20+,24-21+,25-22+;/t27-,28-,29-;/m0./s1
IUPAC Name
iron(3+) (3E)-4-({3-[(2S,5S)-5-{3-[(2E)-5-hydroxy-3-methyl-N-oxidopent-2-enamido]propyl}-3,6-dioxopiperazin-2-yl]propyl}(oxido)carbamoyl)-3-methylbut-3-en-1-yl (2S)-2-acetamido-5-[(2E)-5-hydroxy-3-methyl-N-oxidopent-2-enamido]pentanoate
SMILES
[Fe+3].[H][C@@]1(CCCN([O-])C(=O)\C=C(/C)CCO)NC(=O)[C@]([H])(CCCN([O-])C(=O)\C=C(/C)CCOC(=O)[C@H](CCCN([O-])C(=O)\C=C(/C)CCO)NC(C)=O)NC1=O

References

General References
Not Available
PubChem Compound
76957149
PubChem Substance
46506975
ChemSpider
32698678
ChEBI
83101
PDBe Ligand
HWS
PDB Entries
6e4v

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

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 Solubility0.0484 mg/mLALOGPS
logP1.96ALOGPS
logP-2.3Chemaxon
logS-4.3ALOGPS
pKa (Strongest Acidic)8.32Chemaxon
pKa (Strongest Basic)-1.5Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count12Chemaxon
Hydrogen Donor Count5Chemaxon
Polar Surface Area284.17 Å2Chemaxon
Rotatable Bond Count25Chemaxon
Refractivity192.84 m3·mol-1Chemaxon
Polarizability78.1 Å3Chemaxon
Number of Rings1Chemaxon
Bioavailability0Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption-0.6193
Blood Brain Barrier-0.9476
Caco-2 permeable-0.6676
P-glycoprotein substrateSubstrate0.7116
P-glycoprotein inhibitor INon-inhibitor0.5994
P-glycoprotein inhibitor IINon-inhibitor0.9636
Renal organic cation transporterNon-inhibitor0.9566
CYP450 2C9 substrateNon-substrate0.8586
CYP450 2D6 substrateNon-substrate0.819
CYP450 3A4 substrateSubstrate0.6161
CYP450 1A2 substrateNon-inhibitor0.8015
CYP450 2C9 inhibitorNon-inhibitor0.7708
CYP450 2D6 inhibitorNon-inhibitor0.8852
CYP450 2C19 inhibitorNon-inhibitor0.7535
CYP450 3A4 inhibitorNon-inhibitor0.8002
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9738
Ames testNon AMES toxic0.5738
CarcinogenicityNon-carcinogens0.8901
BiodegradationNot ready biodegradable0.8175
Rat acute toxicity2.6912 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9381
hERG inhibition (predictor II)Non-inhibitor0.8791
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
Not Available

Targets

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Kind
Protein
Organism
Escherichia coli (strain K12)
Pharmacological action
Unknown
General Function
Not Available
Specific Function
Part of the ABC transporter complex FhuCDB involved in iron(3+)-hydroxamate import. Binds the iron(3+)-hydroxamate complex and transfers it to the membrane-bound permease. Required for the transpor...
Gene Name
fhuD
Uniprot ID
P07822
Uniprot Name
Iron(3+)-hydroxamate-binding protein FhuD
Molecular Weight
32997.965 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 June 12, 2020 16:51