Gallichrome

Identification

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Name
Gallichrome
Accession Number
DB03436  (EXPT01562)
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
Categories
UNII
Not Available
CAS number
Not Available
Weight
Average: 784.424
Monoisotopic: 783.231438451
Chemical Formula
C28H44GaN9O13
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
(8R,14S,20S)-14-(hydroxymethyl)-3,28,31-trimethyl-2λ³,29λ³,30λ³,36,37,40-hexaoxa-4,9,12,15,18,21,27,32,38-nonaaza-1-gallahexacyclo[18.9.6.2⁸,²³.1¹,⁴.1¹,²⁷.1¹,³²]tetraconta-2,28,30-triene-10,13,16,19,22,39-hexone
SMILES
CC1=[O][Ga]2345ON1CCC[C@H]1NC(=O)CNC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CCCN(O2)C(C)=[O]3)NC(=O)C(CCCN(O4)C(C)=[O]5)NC1=O

Pharmacology

Indication
Not Available
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
Toxicity
Not Available
Affected organisms
Not Available
Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
PubChem Compound
46936673
PubChem Substance
46508010
ChemSpider
65323000
HET
GCR

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 Solubility30.8 mg/mLALOGPS
logP-1.6ALOGPS
logS-1.4ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area334.66 Å2ChemAxon
Rotatable Bond Count1ChemAxon
Refractivity199.47 m3·mol-1ChemAxon
Polarizability71.48 Å3ChemAxon
Number of Rings6ChemAxon
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-MSNot Available

Taxonomy

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
Alpha-oligopeptide / Cyclic alpha peptide / Alpha-amino acid or derivatives / Acetamide / Carboxamide group / Lactam / Secondary carboxylic acid amide / Organic metal salt / Organoheterocyclic compound / Metalloheterocycle
show 13 more
Molecular Framework
Aliphatic heteropolycyclic compounds
External Descriptors
Not Available

Targets

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. [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]
  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. [PubMed:10742172]

Drug created on June 13, 2005 07:24 / Updated on June 04, 2019 05:51