NAV

Cp-Coeleneterazine

Identification

Generic Name
Cp-Coeleneterazine
DrugBank Accession Number
DB03960
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Similar Structures
Weight
Average: 449.499
Monoisotopic: 449.195070989
Chemical Formula
C25H27N3O5
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
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

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
Not Available
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof.
Kingdom
Organic compounds
Super Class
Organic acids and derivatives
Class
Carboxylic acids and derivatives
Sub Class
Amino acids, peptides, and analogues
Direct Parent
Alpha amino acids and derivatives
Alternative Parents
Imidazopyrazines / 1-hydroxy-2-unsubstituted benzenoids / Imidazolinones / Benzene and substituted derivatives / Propargyl-type 1,3-dipolar organic compounds / Peroxols / Enamines / Dialkylamines / Carboximidamides / Carboxamidines
show 5 more
Substituents
1-hydroxy-2-unsubstituted benzenoid / 2-imidazoline / Alkyl hydroperoxide / Alpha-amino acid or derivatives / Amidine / Amine / Aromatic heteropolycyclic compound / Azacycle / Benzenoid / Carbonyl group
show 20 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
XOSFCMOTHZJUQK-OFVILXPXSA-N
InChI
InChI=1S/C25H27N3O5/c29-19-9-5-17(6-10-19)14-25(33-32)24(31)28-15-22(18-7-11-20(30)12-8-18)26-21(23(28)27-25)13-16-3-1-2-4-16/h5-12,15-16,21,26,29-30,32H,1-4,13-14H2/t21-,25-/m0/s1
IUPAC Name
(2S,8S)-8-(cyclopentylmethyl)-2-hydroperoxy-6-(4-hydroxyphenyl)-2-[(4-hydroxyphenyl)methyl]-2H,3H,7H,8H-imidazo[1,2-a]pyrazin-3-one
SMILES
[H][C@@]1(CC2CCCC2)NC(=CN2C(=O)[C@](CC3=CC=C(O)C=C3)(OO)N=C12)C1=CC=C(O)C=C1

References

General References
Not Available
PubChem Compound
98454432
PubChem Substance
46506383
ChemSpider
64873374
ZINC
ZINC000103537804
PDBe Ligand
CZP
PDB Entries
1uhh

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 Solubility0.0573 mg/mLALOGPS
logP3.46ALOGPS
logP4.02Chemaxon
logS-3.9ALOGPS
pKa (Strongest Acidic)9.2Chemaxon
pKa (Strongest Basic)-3Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count7Chemaxon
Hydrogen Donor Count4Chemaxon
Polar Surface Area114.62 Å2Chemaxon
Rotatable Bond Count6Chemaxon
Refractivity122.19 m3·mol-1Chemaxon
Polarizability48.06 Å3Chemaxon
Number of Rings5Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleYesChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.8829
Blood Brain Barrier-0.5631
Caco-2 permeable-0.6764
P-glycoprotein substrateSubstrate0.7936
P-glycoprotein inhibitor INon-inhibitor0.6438
P-glycoprotein inhibitor IINon-inhibitor0.6106
Renal organic cation transporterNon-inhibitor0.7475
CYP450 2C9 substrateNon-substrate0.784
CYP450 2D6 substrateNon-substrate0.8066
CYP450 3A4 substrateSubstrate0.6079
CYP450 1A2 substrateNon-inhibitor0.6674
CYP450 2C9 inhibitorNon-inhibitor0.7389
CYP450 2D6 inhibitorNon-inhibitor0.8143
CYP450 2C19 inhibitorNon-inhibitor0.6779
CYP450 3A4 inhibitorNon-inhibitor0.562
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.5854
Ames testNon AMES toxic0.5968
CarcinogenicityNon-carcinogens0.8653
BiodegradationNot ready biodegradable1.0
Rat acute toxicity2.6191 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9423
hERG inhibition (predictor II)Non-inhibitor0.7533
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/MSsplash10-0udi-0000900000-6c95542f33ab052b0ef0
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-01ot-0000900000-03eedf99cb030e0a6442
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0gb9-0002900000-3f01fbde09fb80dcdf66
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0002-0128900000-9c907018504472c97085
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-014l-6376900000-393a0d5e1b4356992ba5
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0072-0985400000-968a59bcd7f5a3d948fd
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-206.58882
predicted
DeepCCS 1.0 (2019)
[M+H]+208.98438
predicted
DeepCCS 1.0 (2019)
[M+Na]+215.27019
predicted
DeepCCS 1.0 (2019)

Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52