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Identification
NamePhosphonothreonine
Accession NumberDB02482  (EXPT03092)
Typesmall molecule
Groupsexperimental
Description

The phosphoric acid ester of threonine. Used as an identifier in the analysis of peptides, proteins, and enzymes. [PubChem]

Structure
Thumb
SynonymsNot Available
SaltsNot Available
Brand namesNot Available
Brand mixturesNot Available
CategoriesNot Available
CAS numberNot Available
WeightAverage: 199.0991
Monoisotopic: 199.024573569
Chemical FormulaC4H10NO6P
InChI KeyUSRGIUJOYOXOQJ-STHAYSLISA-N
InChI
InChI=1S/C4H10NO6P/c1-2(3(5)4(6)7)11-12(8,9)10/h2-3H,5H2,1H3,(H,6,7)(H2,8,9,10)/t2-,3+/m0/s1
IUPAC Name
(2R,3S)-2-amino-3-(phosphonooxy)butanoic acid
SMILES
C[C@H](OP(O)(O)=O)[C@@H](N)C(O)=O
Mass SpecNot Available
Taxonomy
KingdomOrganic Compounds
SuperclassOrganic Acids and Derivatives
ClassCarboxylic Acids and Derivatives
SubclassAmino Acids, Peptides, and Analogues
Direct parentAlpha Amino Acids and Derivatives
Alternative parentsPhosphoethanolamines; Amino Fatty Acids; Organic Phosphoric Acids; Polyamines; Enolates; Carboxylic Acids; Monoalkylamines
Substituentsphosphoethanolamine; organic phosphate; phosphoric acid ester; carboxylic acid; enolate; polyamine; amine; primary amine; primary aliphatic amine; organonitrogen compound
Classification descriptionThis compound belongs to the alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof.
Pharmacology
IndicationNot Available
PharmacodynamicsNot Available
Mechanism of actionNot Available
AbsorptionNot Available
Volume of distributionNot Available
Protein bindingNot Available
Metabolism
Route of eliminationNot Available
Half lifeNot Available
ClearanceNot Available
ToxicityNot Available
Affected organismsNot Available
PathwaysNot Available
SNP Mediated EffectsNot Available
SNP Mediated Adverse Drug ReactionsNot Available
ADMET
Predicted ADMET features
Property Value Probability
Human Intestinal Absorption - 0.842
Blood Brain Barrier + 0.8167
Caco-2 permeable - 0.782
P-glycoprotein substrate Non-substrate 0.7846
P-glycoprotein inhibitor I Non-inhibitor 0.9556
P-glycoprotein inhibitor II Non-inhibitor 0.9888
Renal organic cation transporter Non-inhibitor 0.9687
CYP450 2C9 substrate Non-substrate 0.8027
CYP450 2D6 substrate Non-substrate 0.8397
CYP450 3A4 substrate Non-substrate 0.7197
CYP450 1A2 substrate Non-inhibitor 0.9046
CYP450 2C9 substrate Non-inhibitor 0.9166
CYP450 2D6 substrate Non-inhibitor 0.9231
CYP450 2C19 substrate Non-inhibitor 0.9026
CYP450 3A4 substrate Non-inhibitor 0.9064
CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9897
Ames test Non AMES toxic 0.7773
Carcinogenicity Non-carcinogens 0.6053
Biodegradation Not ready biodegradable 0.5395
Rat acute toxicity 2.0752 LD50, mol/kg Not applicable
hERG inhibition (predictor I) Weak inhibitor 0.9712
hERG inhibition (predictor II) Non-inhibitor 0.9615
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
Statesolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
water solubility2.35e+01 g/lALOGPS
logP-1.9ALOGPS
logP-2.7ChemAxon
logS-0.93ALOGPS
pKa (strongest acidic)1.21ChemAxon
pKa (strongest basic)9.47ChemAxon
physiological charge-2ChemAxon
hydrogen acceptor count6ChemAxon
hydrogen donor count4ChemAxon
polar surface area130.08ChemAxon
rotatable bond count4ChemAxon
refractivity37.33ChemAxon
polarizability15.51ChemAxon
number of rings0ChemAxon
bioavailability1ChemAxon
rule of fiveYesChemAxon
Ghose filterNoChemAxon
Veber's ruleNoChemAxon
MDDR-like ruleNoChemAxon
Spectra
SpectraNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
External Links
ResourceLink
PubChem Compound10976469
PubChem Substance46506053
ChemSpider991
HETTPO
ATC CodesNot Available
AHFS CodesNot Available
PDB Entries
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

Targets

1. Rhodopsin

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
Rhodopsin P08100 Details

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
  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
  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

2. cAMP-dependent protein kinase catalytic subunit alpha

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
cAMP-dependent protein kinase catalytic subunit alpha P17612 Details

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
  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
  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

3. cAMP-dependent protein kinase catalytic subunit beta

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
cAMP-dependent protein kinase catalytic subunit beta P22694 Details

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
  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
  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

4. Cyclin-dependent kinase 7

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
Cyclin-dependent kinase 7 P50613 Details

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
  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

5. Threonine-phosphate decarboxylase

Kind: protein

Organism: Salmonella typhimurium (strain LT2 / SGSC1412 / ATCC 700720)

Pharmacological action: unknown

Components

Name UniProt ID Details
Threonine-phosphate decarboxylase P97084 Details

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
  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

6. Protein S100-A11

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
Protein S100-A11 P31949 Details

7. Mitogen-activated protein kinase 12

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
Mitogen-activated protein kinase 12 P53778 Details

8. Protein kinase C theta type

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
Protein kinase C theta type Q04759 Details

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
  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

9. Aurora kinase A

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
Aurora kinase A O14965 Details

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
  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

10. Mitogen-activated protein kinase 1

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
Mitogen-activated protein kinase 1 P28482 Details

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
  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
  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

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Drug created on June 13, 2005 07:24 / Updated on September 16, 2013 17:18