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Creatinolfosfate

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Identification

Generic Name
Creatinolfosfate
DrugBank Accession Number
DB13071
Background

COP is under investigation for the treatment of Rheumatoid Arthritis, Mature B-Cell Lymphoma, and Noninflammatory Degenerative Joint Disease. COP has been investigated for the treatment of Diabetic Retinopathy.

Type
Small Molecule
Groups
Investigational
Structure
3D
Similar Structures
Weight
Average: 197.131
Monoisotopic: 197.056542876
Chemical Formula
C4H12N3O4P
Synonyms
  • COP
  • Creatinolfosfate
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Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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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
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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

ATC Codes
C01EB05 — Creatinolfosfate
Drug Categories
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as phosphoethanolamines. These are compounds containing a phosphate linked to the second carbon of an ethanolamine.
Kingdom
Organic compounds
Super Class
Organic acids and derivatives
Class
Organic phosphoric acids and derivatives
Sub Class
Phosphate esters
Direct Parent
Phosphoethanolamines
Alternative Parents
Monoalkyl phosphates / Guanidines / Carboximidamides / Organopnictogen compounds / Organooxygen compounds / Organic oxides / Imines / Hydrocarbon derivatives
Substituents
Aliphatic acyclic compound / Alkyl phosphate / Carboximidamide / Guanidine / Hydrocarbon derivative / Imine / Monoalkyl phosphate / Organic nitrogen compound / Organic oxide / Organic oxygen compound
Molecular Framework
Aliphatic acyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
5O564RN1QD
CAS number
6903-79-3
InChI Key
FOIPWTMKYXWFGC-UHFFFAOYSA-N
InChI
InChI=1S/C4H12N3O4P/c1-7(4(5)6)2-3-11-12(8,9)10/h2-3H2,1H3,(H3,5,6)(H2,8,9,10)
IUPAC Name
[2-(N-methylcarbamimidamido)ethoxy]phosphonic acid
SMILES
CN(CCOP(O)(O)=O)C(N)=N

References

General References
Not Available
PubChem Compound
23342
PubChem Substance
347829199
ChemSpider
21827
ChEBI
134856
ChEMBL
CHEMBL2104114
ZINC
ZINC000002029729
Wikipedia
Creatinolfosfate

Clinical Trials

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Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage Forms
Not Available
Prices
Not Available
Patents
Not Available

Properties

State
Not Available
Experimental Properties
Not Available
Predicted Properties
PropertyValueSource
Water Solubility9.81 mg/mLALOGPS
logP-1.8ALOGPS
logP-1.9Chemaxon
logS-1.3ALOGPS
pKa (Strongest Acidic)1.48Chemaxon
pKa (Strongest Basic)12.3Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count6Chemaxon
Hydrogen Donor Count4Chemaxon
Polar Surface Area119.87 Å2Chemaxon
Rotatable Bond Count4Chemaxon
Refractivity53.09 m3·mol-1Chemaxon
Polarizability16.96 Å3Chemaxon
Number of Rings0Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
Not Available

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-0002-9100000000-1151a6e8b9014e0c6b1b
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0f6t-0900000000-7b5c718b08e5fe0e659f
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0fb9-9400000000-15de239a7a9739a969bc
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4i-9400000000-44d8de1d637a7fb92ef3
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-9000000000-4f7c75bb721ac148a7fa
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-9000000000-5b9c2629eda64da62458
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4l-9000000000-47f002e22f00878034aa
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]-138.3317998
predicted
DarkChem Lite v0.1.0
[M-H]-132.91992
predicted
DeepCCS 1.0 (2019)
[M+H]+139.9533998
predicted
DarkChem Lite v0.1.0
[M+H]+135.20021
predicted
DeepCCS 1.0 (2019)
[M+Na]+139.9610998
predicted
DarkChem Lite v0.1.0
[M+Na]+144.09132
predicted
DeepCCS 1.0 (2019)

Drug created at October 21, 2016 02:41 / Updated at February 21, 2021 18:54