Phosphorylcolamine

Identification

Name
Phosphorylcolamine
Accession Number
DB01738  (EXPT02671, DB04403)
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
  • 2-aminoethyl dihydrogen phosphate
  • Colamine phosphate
  • Colamine phosphoric acid
  • O-Phosphoethanolamine
  • Phosphorylethanolamine
Categories
UNII
78A2BX7AEU
CAS number
1071-23-4
Weight
Average: 141.063
Monoisotopic: 141.019094261
Chemical Formula
C2H8NO4P
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

Pharmacology

Indication
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UProtein kinase C beta typeNot AvailableHuman
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
Toxicity
Not Available
Affected organisms
Not Available
Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
Not Available
Food Interactions
Not Available

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
HET
OPE
PDB Entries
1b7a / 2hi2 / 2hil / 2iqx / 3fi8 / 3flt / 3kqr / 3l2y / 3uja / 3ujb
show 5 more

Clinical Trials

Clinical Trials
Not Available

Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage forms
Not Available
Prices
Not Available
Patents
Not Available

Properties

State
Solid
Experimental Properties
PropertyValueSource
melting point (°C)241-243 °CPhysProp
Predicted Properties
PropertyValueSource
Water Solubility25.8 mg/mLALOGPS
logP-1.5ALOGPS
logP-2.5ChemAxon
logS-0.74ALOGPS
pKa (Strongest Acidic)1.54ChemAxon
pKa (Strongest Basic)10.02ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area92.78 Å2ChemAxon
Rotatable Bond Count3ChemAxon
Refractivity27.08 m3·mol-1ChemAxon
Polarizability11.12 Å3ChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption-0.8929
Blood Brain Barrier+0.7352
Caco-2 permeable-0.6239
P-glycoprotein substrateNon-substrate0.7014
P-glycoprotein inhibitor INon-inhibitor0.896
P-glycoprotein inhibitor IINon-inhibitor0.9627
Renal organic cation transporterNon-inhibitor0.8457
CYP450 2C9 substrateNon-substrate0.8409
CYP450 2D6 substrateNon-substrate0.7827
CYP450 3A4 substrateNon-substrate0.6964
CYP450 1A2 substrateNon-inhibitor0.8481
CYP450 2C9 inhibitorNon-inhibitor0.9186
CYP450 2D6 inhibitorNon-inhibitor0.9447
CYP450 2C19 inhibitorNon-inhibitor0.9092
CYP450 3A4 inhibitorNon-inhibitor0.8276
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9621
Ames testNon AMES toxic0.6669
CarcinogenicityNon-carcinogens0.7269
BiodegradationNot ready biodegradable0.5387
Rat acute toxicity1.7762 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.7061
hERG inhibition (predictor II)Non-inhibitor0.8376
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
GC-MS Spectrum - GC-EI-TOF (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies)GC-MSsplash10-0fki-0910000000-63541b89e6730018e48b
GC-MS Spectrum - GC-MS (4 TMS)GC-MSsplash10-0h9a-1921000000-3a1d4ab89b928259f71d
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSNot Available
GC-MS Spectrum - GC-EI-TOFGC-MSsplash10-0fki-0910000000-63541b89e6730018e48b
GC-MS Spectrum - GC-MSGC-MSsplash10-0h9a-1921000000-3a1d4ab89b928259f71d
GC-MS Spectrum - GC-MSGC-MSsplash10-0h9a-1921000000-3a1d4ab89b928259f71d
GC-MS Spectrum - GC-MSGC-MSsplash10-0h9a-1921000000-3a1d4ab89b928259f71d
GC-MS Spectrum - GC-EI-TOFGC-MSsplash10-0fki-0911000000-7fc066f17e2ebf6c84f8
Mass Spectrum (Electron Ionization)MSsplash10-001i-9000000000-88dc3b66f275af50de34
MS/MS Spectrum - Quattro_QQQ 10V, Positive (Annotated)LC-MS/MSsplash10-0006-9100000000-993b8efd11624567ec4b
MS/MS Spectrum - Quattro_QQQ 25V, Positive (Annotated)LC-MS/MSsplash10-0006-9000000000-f2fd3c258685af07afb5
MS/MS Spectrum - Quattro_QQQ 40V, Positive (Annotated)LC-MS/MSsplash10-0006-9000000000-b479823e7c0ee6b5e03d
LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 10V, NegativeLC-MS/MSsplash10-0006-2900000000-9cf72ee86018eb78504f
LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 20V, NegativeLC-MS/MSsplash10-004i-9000000000-169b03f94a9f53bd0de4
LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 30V, NegativeLC-MS/MSsplash10-004i-9000000000-199d7ab7a4aeb040674e
LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 40V, NegativeLC-MS/MSsplash10-004i-9000000000-f573b62dada3630598c3
LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 50V, NegativeLC-MS/MSsplash10-004i-9000000000-38c04ce07a85a8db342c
LC-MS/MS Spectrum - LC-ESI-QTOF (UPLC Q-Tof Premier, Waters) , NegativeLC-MS/MSsplash10-004i-9100000000-b582c6b51602884756da
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-9300000000-a9eb3cce3bf5c7453bd2
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-9000000000-4c92e75f13cc6c5119eb
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-9000000000-5874389316d6cd66936a
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-002f-9800000000-b5c7c61b118c38407fa5
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-9100000000-b562b8507dff78a49e4d
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-9000000000-dfba6ec4cc15f40c6355
LC-MS/MS Spectrum - LC-ESI-QQ , negativeLC-MS/MSsplash10-0006-2900000000-9cf72ee86018eb78504f
LC-MS/MS Spectrum - LC-ESI-QQ , negativeLC-MS/MSsplash10-004i-9000000000-169b03f94a9f53bd0de4
LC-MS/MS Spectrum - LC-ESI-QQ , negativeLC-MS/MSsplash10-004i-9000000000-199d7ab7a4aeb040674e
LC-MS/MS Spectrum - LC-ESI-QQ , negativeLC-MS/MSsplash10-004i-9000000000-f573b62dada3630598c3
LC-MS/MS Spectrum - LC-ESI-QQ , negativeLC-MS/MSsplash10-004i-9000000000-38c04ce07a85a8db342c
LC-MS/MS Spectrum - LC-ESI-QTOF , negativeLC-MS/MSsplash10-004i-9100000000-b582c6b51602884756da
MS/MS Spectrum - , negativeLC-MS/MSsplash10-004i-9000000000-4335e927ba2537543f7d
MS/MS Spectrum - , negativeLC-MS/MSsplash10-004i-9000000000-3e5f10c6e140e555b9fe
1H NMR Spectrum1D NMRNot Applicable
1H NMR Spectrum1D NMRNot Applicable
13C NMR Spectrum1D NMRNot Applicable
1H NMR Spectrum1D NMRNot Applicable
13C NMR Spectrum1D NMRNot Applicable
[1H,13C] 2D NMR Spectrum2D NMRNot Applicable

Taxonomy

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
Phosphoethanolamine / Monoalkyl phosphate / Alkyl phosphate / Organic nitrogen compound / Organic oxygen compound / Organopnictogen compound / Organic oxide / Hydrocarbon derivative / Primary amine / Organooxygen compound
Molecular Framework
Aliphatic acyclic compounds
External Descriptors
primary amino compound, phosphoethanolamine (CHEBI:17553)

Targets

Kind
Protein
Organism
Human
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
  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [PubMed:17139284]
  2. 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. [PubMed:17016423]
  3. 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. [PubMed:10592235]

Drug created on June 13, 2005 07:24 / Updated on November 02, 2018 05:05