NAV

N-Coeleneterazine

Identification

Generic Name
N-Coeleneterazine
DrugBank Accession Number
DB04118
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Similar Structures
Weight
Average: 491.5372
Monoisotopic: 491.184506303
Chemical Formula
C30H25N3O4
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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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
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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
Not Available
Classification
Not classified
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
OMOBIXPIGAIKCC-YZNIXAGQSA-N
InChI
InChI=1S/C30H25N3O4/c34-25-14-12-23(13-15-25)27-19-33-28(26(31-27)17-20-6-2-1-3-7-20)32-30(37-36,29(33)35)18-21-10-11-22-8-4-5-9-24(22)16-21/h1-16,19,26,31,34,36H,17-18H2/t26-,30-/m0/s1
IUPAC Name
(2S,8S)-8-benzyl-2-hydroperoxy-6-(4-hydroxyphenyl)-2-[(naphthalen-2-yl)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=CC4=CC=CC=C4C=C3)(OO)N=C12)C1=CC=C(O)C=C1

References

General References
Not Available
PubChem Compound
49866868
PubChem Substance
46509191
ChemSpider
25057223
ZINC
ZINC000103537782
PDBe Ligand
CZN
PDB Entries
1uhk

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 Solubility0.00404 mg/mLALOGPS
logP4.45ALOGPS
logP5.29Chemaxon
logS-5.1ALOGPS
pKa (Strongest Acidic)9.5Chemaxon
pKa (Strongest Basic)-2.8Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count6Chemaxon
Hydrogen Donor Count3Chemaxon
Polar Surface Area94.39 Å2Chemaxon
Rotatable Bond Count6Chemaxon
Refractivity140.21 m3·mol-1Chemaxon
Polarizability52.97 Å3Chemaxon
Number of Rings6Chemaxon
Bioavailability1Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleYesChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9434
Blood Brain Barrier-0.5183
Caco-2 permeable-0.6541
P-glycoprotein substrateSubstrate0.714
P-glycoprotein inhibitor INon-inhibitor0.7653
P-glycoprotein inhibitor IINon-inhibitor0.7606
Renal organic cation transporterNon-inhibitor0.8332
CYP450 2C9 substrateNon-substrate0.8013
CYP450 2D6 substrateNon-substrate0.8179
CYP450 3A4 substrateSubstrate0.5677
CYP450 1A2 substrateNon-inhibitor0.6026
CYP450 2C9 inhibitorNon-inhibitor0.6852
CYP450 2D6 inhibitorNon-inhibitor0.8274
CYP450 2C19 inhibitorNon-inhibitor0.6167
CYP450 3A4 inhibitorNon-inhibitor0.6158
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.6473
Ames testNon AMES toxic0.603
CarcinogenicityNon-carcinogens0.8063
BiodegradationNot ready biodegradable1.0
Rat acute toxicity2.5838 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9851
hERG inhibition (predictor II)Non-inhibitor0.8814
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/MSsplash10-052f-0000900000-4a5ec7404e7d0aa82a83
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4l-0000900000-233076bd78c0080d5865
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4i-0000900000-2194607268f7158951ec
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0aou-0115900000-df1972dff54c6e291897
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-1947700000-021895da0badd0716d78
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-00bc-0592200000-88636c155ba01bf9a6ba
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]-213.49236
predicted
DeepCCS 1.0 (2019)
[M+H]+215.82625
predicted
DeepCCS 1.0 (2019)
[M+Na]+221.7389
predicted
DeepCCS 1.0 (2019)

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