NAV

Gallichrome

Identification

Generic Name
Gallichrome
DrugBank Accession Number
DB03436
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Similar Structures
Weight
Average: 784.424
Monoisotopic: 783.231438451
Chemical Formula
C28H44GaN9O13
Synonyms
Not Available
Poor quality drug data slowing you down?
Unlock 38% more drug discovery time and eliminate decision-making doubts with this one-stop guide to quality drug data.
Download eBook
Poor quality drug data slowing you down?
Download eBook

Pharmacology

Indication

Not Available

Reduce drug development failure rates
Build, train, & validate machine-learning models
with evidence-based and structured datasets.
See how
Build, train, & validate predictive machine-learning models with structured datasets.
See how
Contraindications & Blackbox Warnings
Prevent Adverse Drug Events Today
Tap into our Clinical API for life-saving information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.
Learn more
Avoid life-threatening adverse drug events with our Clinical API
Learn more
Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UIron(3+)-hydroxamate-binding protein FhuD
antagonist
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 outcomes
With structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!
See the data
Improve decision support & research outcomes with our structured adverse effects data.
See a data sample
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 oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds.
Kingdom
Organic compounds
Super Class
Organic acids and derivatives
Class
Carboxylic acids and derivatives
Sub Class
Amino acids, peptides, and analogues
Direct Parent
Oligopeptides
Alternative Parents
Cyclic peptides / Alpha amino acids and derivatives / Acetamides / Secondary carboxylic acid amides / Lactams / Organic metal salts / Metalloheterocyclic compounds / Azacyclic compounds / Primary alcohols / Organopnictogen compounds
show 4 more
Substituents
Acetamide / Alcohol / Aliphatic heteropolycyclic compound / Alpha-amino acid or derivatives / Alpha-oligopeptide / Azacycle / Carbonyl group / Carboxamide group / Cyclic alpha peptide / Hydrocarbon derivative
show 13 more
Molecular Framework
Aliphatic heteropolycyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
BEDMDXBTNSVNGS-NIAPTITASA-N
InChI
InChI=1S/C28H44N9O13.Ga/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;/h19-22,38H,4-15H2,1-3H3,(H,29,44)(H,30,45)(H,31,42)(H,32,43)(H,33,47)(H,34,46);/q-3;+3/t19-,20+,21?,22-;/m0./s1
IUPAC Name
gallium(3+) N-{3-[(1Z,2R,3Z,6Z,8S,9Z,12Z,14S,15Z)-3,6,9,12,15,18-hexahydroxy-14-(hydroxymethyl)-5,8-bis[3-(N-oxidoacetamido)propyl]-1,4,7,10,13,16-hexaazacyclooctadeca-1(18),3,6,9,12,15-hexaen-2-yl]propyl}-N-oxidoacetamide
SMILES
[Ga+3].CC(=O)N([O-])CCC[C@H]1\N=C(O)\C\N=C(O)\[C@H](CO)\N=C(O)\C\N=C(O)\[C@H](CCCN([O-])C(C)=O)\N=C(O)\C(CCCN([O-])C(C)=O)\N=C1/O

References

General References
Not Available
PubChem Compound
46936673
PubChem Substance
46508010
ChemSpider
65323000
PDBe Ligand
GCR

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 Solubility0.0966 mg/mLALOGPS
logP0.67ALOGPS
logP-2.8Chemaxon
logS-4ALOGPS
pKa (Strongest Acidic)2.82Chemaxon
pKa (Strongest Basic)-5.7Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count19Chemaxon
Hydrogen Donor Count7Chemaxon
Polar Surface Area345.88 Å2Chemaxon
Rotatable Bond Count13Chemaxon
Refractivity167.86 m3·mol-1Chemaxon
Polarizability71.8 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 substrateSubstrate0.6467
P-glycoprotein inhibitor INon-inhibitor0.7345
P-glycoprotein inhibitor IINon-inhibitor0.9491
Renal organic cation transporterNon-inhibitor0.9555
CYP450 2C9 substrateNon-substrate0.8248
CYP450 2D6 substrateNon-substrate0.8073
CYP450 3A4 substrateSubstrate0.5504
CYP450 1A2 substrateNon-inhibitor0.8615
CYP450 2C9 inhibitorNon-inhibitor0.8212
CYP450 2D6 inhibitorNon-inhibitor0.8909
CYP450 2C19 inhibitorNon-inhibitor0.8038
CYP450 3A4 inhibitorNon-inhibitor0.7876
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
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-001r-0000000900-ddc54518f8b5d0650a29
Chromatographic Properties
Collision Cross Sections (CCS)
Not Available

Targets

Build, predict & validate machine-learning models
Use our structured and evidence-based datasets to unlock new
insights and accelerate drug research.
Learn more
Use our structured and evidence-based datasets to unlock new insights and accelerate drug research.
Learn more
Details1. Iron(3+)-hydroxamate-binding protein FhuD
Kind
Protein
Organism
Escherichia coli (strain K12)
Pharmacological action
Unknown
Actions
Antagonist
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]
  3. Clarke TE, Ku SY, Dougan DR, Vogel HJ, Tari LW: The structure of the ferric siderophore binding protein FhuD complexed with gallichrome. Nat Struct Biol. 2000 Apr;7(4):287-91. [Article]

Drug created at June 13, 2005 13:24 / Updated at October 16, 2020 03:34