Identification
- Generic Name
- Phosphorylcolamine
- DrugBank Accession Number
- DB01738
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for Phosphorylcolamine (DB01738)
- Weight
- Average: 141.063
Monoisotopic: 141.019094261 - Chemical Formula
- C2H8NO4P
- Synonyms
- 2-aminoethyl dihydrogen phosphate
- Colamine phosphate
- Colamine phosphoric acid
- O-Phosphoethanolamine
- Phosphorylethanolamine
Pharmacology
- Indication
Not Available
Reduce drug development failure ratesBuild, train, & validate machine-learning modelswith evidence-based and structured datasets.Build, train, & validate predictive machine-learning models with structured datasets.- Contraindications & Blackbox Warnings
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Not Available
- Mechanism of action
Target Actions Organism UProtein kinase C beta type Not Available Humans - 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
- 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 / Organopnictogen compounds / Organooxygen compounds / Organic oxides / Monoalkylamines / Hydrocarbon derivatives
- Substituents
- Aliphatic acyclic compound / Alkyl phosphate / Amine / Hydrocarbon derivative / Monoalkyl phosphate / Organic nitrogen compound / Organic oxide / Organic oxygen compound / Organonitrogen compound / Organooxygen compound
- Molecular Framework
- Aliphatic acyclic compounds
- External Descriptors
- primary amino compound, phosphoethanolamine (CHEBI:17553)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- 78A2BX7AEU
- CAS number
- 1071-23-4
- InChI Key
- SUHOOTKUPISOBE-UHFFFAOYSA-N
- InChI
- InChI=1S/C2H8NO4P/c3-1-2-7-8(4,5)6/h1-3H2,(H2,4,5,6)
- IUPAC Name
- (2-aminoethoxy)phosphonic acid
- SMILES
- NCCOP(O)(O)=O
References
- General References
- Not Available
- External Links
- Human Metabolome Database
- HMDB0000224
- KEGG Compound
- C00346
- PubChem Compound
- 1015
- PubChem Substance
- 46507966
- ChemSpider
- 990
- BindingDB
- 50281572
- ChEBI
- 17553
- ChEMBL
- CHEMBL146972
- ZINC
- ZINC000003870166
- PDBe Ligand
- OPE
- PDB Entries
- 1b7a / 2hi2 / 2hil / 2iqx / 3fi8 / 3kqr / 3l2y / 3uja / 3ujb / 4ine … show 8 more
Clinical Trials
Pharmacoeconomics
- Manufacturers
- Not Available
- Packagers
- Not Available
- Dosage Forms
- Not Available
- Prices
- Not Available
- Patents
- Not Available
Properties
- State
- Solid
- Experimental Properties
Property Value Source melting point (°C) 241-243 °C PhysProp - Predicted Properties
Property Value Source Water Solubility 25.8 mg/mL ALOGPS logP -1.5 ALOGPS logP -2.5 Chemaxon logS -0.74 ALOGPS pKa (Strongest Acidic) 1.54 Chemaxon pKa (Strongest Basic) 10.02 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 92.78 Å2 Chemaxon Rotatable Bond Count 3 Chemaxon Refractivity 27.08 m3·mol-1 Chemaxon Polarizability 11.12 Å3 Chemaxon Number of Rings 0 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption - 0.8929 Blood Brain Barrier + 0.7352 Caco-2 permeable - 0.6239 P-glycoprotein substrate Non-substrate 0.7014 P-glycoprotein inhibitor I Non-inhibitor 0.896 P-glycoprotein inhibitor II Non-inhibitor 0.9627 Renal organic cation transporter Non-inhibitor 0.8457 CYP450 2C9 substrate Non-substrate 0.8409 CYP450 2D6 substrate Non-substrate 0.7827 CYP450 3A4 substrate Non-substrate 0.6964 CYP450 1A2 substrate Non-inhibitor 0.8481 CYP450 2C9 inhibitor Non-inhibitor 0.9186 CYP450 2D6 inhibitor Non-inhibitor 0.9447 CYP450 2C19 inhibitor Non-inhibitor 0.9092 CYP450 3A4 inhibitor Non-inhibitor 0.8276 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9621 Ames test Non AMES toxic 0.6669 Carcinogenicity Non-carcinogens 0.7269 Biodegradation Not ready biodegradable 0.5387 Rat acute toxicity 1.7762 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.7061 hERG inhibition (predictor II) Non-inhibitor 0.8376
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 121.78546 predictedDarkChem Lite v0.1.0 [M-H]- 121.89316 predictedDarkChem Lite v0.1.0 [M-H]- 123.10596 predictedDarkChem Lite v0.1.0 [M-H]- 124.869675 predictedDeepCCS 1.0 (2019) [M+H]+ 123.44836 predictedDarkChem Lite v0.1.0 [M+H]+ 123.38936 predictedDarkChem Lite v0.1.0 [M+H]+ 123.75016 predictedDarkChem Lite v0.1.0 [M+H]+ 127.66861 predictedDeepCCS 1.0 (2019) [M+Na]+ 122.46536 predictedDarkChem Lite v0.1.0 [M+Na]+ 122.44406 predictedDarkChem Lite v0.1.0 [M+Na]+ 123.34296 predictedDarkChem Lite v0.1.0 [M+Na]+ 135.8124 predictedDeepCCS 1.0 (2019)
Targets
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- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Zinc ion binding
- Specific Function
- Calcium-activated, phospholipid- and diacylglycerol (DAG)-dependent serine/threonine-protein kinase involved in various cellular processes such as regulation of the B-cell receptor (BCR) signalosom...
- Gene Name
- PRKCB
- Uniprot ID
- P05771
- Uniprot Name
- Protein kinase C beta type
- Molecular Weight
- 76868.45 Da
References
- Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
- Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [Article]
- Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [Article]
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:51