I-Coeleneterazine
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Identification
- Generic Name
- I-Coeleneterazine
- DrugBank Accession Number
- DB04146
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 567.3751
Monoisotopic: 567.065499627 - Chemical Formula
- C26H22IN3O4
- Synonyms
- Not Available
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
- Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!Improve decision support & research outcomes with our structured adverse effects data.
- 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
- 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
References
- General References
- Not Available
- External Links
- PubChem Compound
- 49866867
- PubChem Substance
- 46507018
- ChemSpider
- 25061043
- ZINC
- ZINC000103537754
- PDBe Ligand
- CZI
- PDB Entries
- 1uhi
Clinical Trials
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
Property Value Source Water Solubility 0.00352 mg/mL ALOGPS logP 4.41 ALOGPS logP 5.23 Chemaxon logS -5.2 ALOGPS pKa (Strongest Acidic) 9.5 Chemaxon pKa (Strongest Basic) -3.3 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 6 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 94.39 Å2 Chemaxon Rotatable Bond Count 6 Chemaxon Refractivity 137.12 m3·mol-1 Chemaxon Polarizability 52.83 Å3 Chemaxon Number of Rings 5 Chemaxon Bioavailability 0 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.7897 Blood Brain Barrier - 0.5437 Caco-2 permeable - 0.6337 P-glycoprotein substrate Substrate 0.7154 P-glycoprotein inhibitor I Non-inhibitor 0.7212 P-glycoprotein inhibitor II Non-inhibitor 0.6789 Renal organic cation transporter Non-inhibitor 0.8374 CYP450 2C9 substrate Non-substrate 0.823 CYP450 2D6 substrate Non-substrate 0.8146 CYP450 3A4 substrate Substrate 0.5815 CYP450 1A2 substrate Non-inhibitor 0.546 CYP450 2C9 inhibitor Non-inhibitor 0.6201 CYP450 2D6 inhibitor Non-inhibitor 0.8273 CYP450 2C19 inhibitor Non-inhibitor 0.5588 CYP450 3A4 inhibitor Non-inhibitor 0.5827 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.8003 Ames test Non AMES toxic 0.6086 Carcinogenicity Non-carcinogens 0.7847 Biodegradation Not ready biodegradable 1.0 Rat acute toxicity 2.6197 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.983 hERG inhibition (predictor II) Non-inhibitor 0.8171
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 214.27557 predictedDeepCCS 1.0 (2019) [M+H]+ 216.67116 predictedDeepCCS 1.0 (2019) [M+Na]+ 222.58427 predictedDeepCCS 1.0 (2019)
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52