I-Coeleneterazine

Identification

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Name
I-Coeleneterazine
Accession Number
DB04146  (EXPT01086)
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: 567.3751
Monoisotopic: 567.065499627
Chemical Formula
C26H22IN3O4
InChI Key
VKJBKKSOPAEBAT-GJZUVCINSA-N
InChI
InChI=1S/C26H22IN3O4/c27-20-10-6-18(7-11-20)15-26(34-33)25(32)30-16-23(19-8-12-21(31)13-9-19)28-22(24(30)29-26)14-17-4-2-1-3-5-17/h1-13,16,22,28,31,33H,14-15H2/t22-,26+/m1/s1
IUPAC Name
(2S,8R)-8-benzyl-2-hydroperoxy-6-(4-hydroxyphenyl)-2-[(4-iodophenyl)methyl]-2H,3H,7H,8H-imidazo[1,2-a]pyrazin-3-one
SMILES
[H][C@]1(CC2=CC=CC=C2)NC(=CN2C(=O)[C@](CC3=CC=C(I)C=C3)(OO)N=C12)C1=CC=C(O)C=C1

Pharmacology

Indication
Not Available
Pharmacodynamics
Not Available
Mechanism of action
Not Available
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
49866867
PubChem Substance
46507018
ChemSpider
25061043
HET
CZI
PDB Entries
1uhi

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 Solubility0.00352 mg/mLALOGPS
logP4.41ALOGPS
logP5.23ChemAxon
logS-5.2ALOGPS
pKa (Strongest Acidic)9.5ChemAxon
pKa (Strongest Basic)4.21ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area94.39 Å2ChemAxon
Rotatable Bond Count6ChemAxon
Refractivity137.12 m3·mol-1ChemAxon
Polarizability52.83 Å3ChemAxon
Number of Rings5ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.7897
Blood Brain Barrier-0.5437
Caco-2 permeable-0.6337
P-glycoprotein substrateSubstrate0.7154
P-glycoprotein inhibitor INon-inhibitor0.7212
P-glycoprotein inhibitor IINon-inhibitor0.6789
Renal organic cation transporterNon-inhibitor0.8374
CYP450 2C9 substrateNon-substrate0.823
CYP450 2D6 substrateNon-substrate0.8146
CYP450 3A4 substrateSubstrate0.5815
CYP450 1A2 substrateNon-inhibitor0.546
CYP450 2C9 inhibitorNon-inhibitor0.6201
CYP450 2D6 inhibitorNon-inhibitor0.8273
CYP450 2C19 inhibitorNon-inhibitor0.5588
CYP450 3A4 inhibitorNon-inhibitor0.5827
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.8003
Ames testNon AMES toxic0.6086
CarcinogenicityNon-carcinogens0.7847
BiodegradationNot ready biodegradable1.0
Rat acute toxicity2.6197 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.983
hERG inhibition (predictor II)Non-inhibitor0.8171
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 MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Taxonomy

Classification
Not classified

Drug created on June 13, 2005 07:24 / Updated on January 02, 2020 05:24