Identification
NameGlycinamide Ribonucleotide
Accession NumberDB02236  (EXPT01547)
TypeSmall Molecule
GroupsExperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
External IDs Not Available
Product Ingredients Not Available
Approved Prescription ProductsNot Available
Approved Generic Prescription ProductsNot Available
Approved Over the Counter ProductsNot Available
Unapproved/Other Products Not Available
International BrandsNot Available
Brand mixturesNot Available
Categories
UNIINot Available
CAS numberNot Available
WeightAverage: 286.1764
Monoisotopic: 286.056601978
Chemical FormulaC7H15N2O8P
InChI KeyOBQMLSFOUZUIOB-HJZCUYRDSA-N
InChI
InChI=1S/C7H15N2O8P/c8-1-4(10)9-7-6(12)5(11)3(17-7)2-16-18(13,14)15/h3,5-7,11-12H,1-2,8H2,(H,9,10)(H2,13,14,15)/t3-,5-,6-,7?/m1/s1
IUPAC Name
{[(2R,3S,4R)-5-(2-aminoacetamido)-3,4-dihydroxyoxolan-2-yl]methoxy}phosphonic acid
SMILES
NCC(=O)NC1O[[email protected]](COP(O)(O)=O)[C@@H](O)[[email protected]]1O
Pharmacology
IndicationNot Available
Structured Indications Not Available
PharmacodynamicsNot Available
Mechanism of action
TargetKindPharmacological actionActionsOrganismUniProt ID
Phosphoribosylglycinamide formyltransferase 2ProteinunknownNot AvailableEscherichia coli (strain K12)P33221 details
Phosphoribosylglycinamide formyltransferaseProteinunknownNot AvailableEscherichia coli (strain K12)P08179 details
Trifunctional purine biosynthetic protein adenosine-3ProteinunknownNot AvailableHumanP22102 details
Related Articles
AbsorptionNot Available
Volume of distributionNot Available
Protein bindingNot Available
MetabolismNot Available
Route of eliminationNot Available
Half lifeNot Available
ClearanceNot Available
ToxicityNot Available
Affected organismsNot Available
PathwaysNot Available
Pharmacogenomic Effects/ADRs Not Available
Interactions
Drug Interactions Not Available
Food InteractionsNot Available
References
Synthesis ReferenceNot Available
General ReferencesNot Available
External Links
ATC CodesNot Available
AHFS CodesNot Available
PDB Entries
FDA labelNot Available
MSDSNot Available
Clinical Trials
Clinical Trials Not Available
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
StateSolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
Water Solubility14.6 mg/mLALOGPS
logP-2.4ALOGPS
logP-4.7ChemAxon
logS-1.3ALOGPS
pKa (Strongest Acidic)1.23ChemAxon
pKa (Strongest Basic)8.14ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count8ChemAxon
Hydrogen Donor Count6ChemAxon
Polar Surface Area171.57 Å2ChemAxon
Rotatable Bond Count5ChemAxon
Refractivity55.29 m3·mol-1ChemAxon
Polarizability23.69 Å3ChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption-0.9929
Blood Brain Barrier-0.6931
Caco-2 permeable-0.7039
P-glycoprotein substrateNon-substrate0.5237
P-glycoprotein inhibitor INon-inhibitor0.8635
P-glycoprotein inhibitor IINon-inhibitor0.9352
Renal organic cation transporterNon-inhibitor0.9493
CYP450 2C9 substrateNon-substrate0.8512
CYP450 2D6 substrateNon-substrate0.8121
CYP450 3A4 substrateNon-substrate0.581
CYP450 1A2 substrateNon-inhibitor0.8691
CYP450 2C9 inhibitorNon-inhibitor0.8809
CYP450 2D6 inhibitorNon-inhibitor0.9156
CYP450 2C19 inhibitorNon-inhibitor0.8525
CYP450 3A4 inhibitorNon-inhibitor0.9679
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.98
Ames testNon AMES toxic0.5955
CarcinogenicityNon-carcinogens0.8876
BiodegradationReady biodegradable0.7697
Rat acute toxicity2.3510 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9719
hERG inhibition (predictor II)Non-inhibitor0.8711
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397 )
Spectra
Mass Spec (NIST)Not Available
Spectra
Spectrum TypeDescriptionSplash Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MSNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-053i-9460000000-f71dc4d8ec0f4da03819View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0560-9120000000-4770933b45387be6728cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a59-9200000000-a6f2b9ab201fd0e69ee8View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0170-9550000000-99520656892b8c415efbView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-9000000000-d6c860661b01956c80acView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-9000000000-c2f2b85e6ec9caaa4408View in MoNA
Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as glycosylamines. These are compounds consisting of an amine with a beta-N-glycosidic bond to a carbohydrate, thus forming a cyclic hemiaminal ether bond (alpha-amino ether).
KingdomOrganic compounds
Super ClassOrganooxygen compounds
ClassCarbohydrates and carbohydrate conjugates
Sub ClassGlycosyl compounds
Direct ParentGlycosylamines
Alternative ParentsMonosaccharide phosphates / Monoalkyl phosphates / Organic phosphoric acids / Oxolanes / Secondary alcohols / 1,2-diols / Propargyl-type 1,3-dipolar organic compounds / Oxacyclic compounds / Carboximidic acids / Monoalkylamines
SubstituentsN-glycosyl compound / Monosaccharide phosphate / Monoalkyl phosphate / Alkyl phosphate / Phosphoric acid ester / Organic phosphoric acid derivative / Organic phosphate / Monosaccharide / Oxolane / Secondary alcohol
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsN-glycosyl compound, ribose monophosphate (CHEBI:18349 )

Targets

Kind
Protein
Organism
Escherichia coli (strain K12)
Pharmacological action
unknown
General Function:
Phosphoribosylglycinamide formyltransferase activity
Specific Function:
Catalyzes two reactions: the first one is the production of beta-formyl glycinamide ribonucleotide (GAR) from formate, ATP and beta GAR; the second, a side reaction, is the production of acetyl phosphate and ADP from acetate and ATP.
Gene Name:
purT
Uniprot ID:
P33221
Uniprot Name:
Phosphoribosylglycinamide formyltransferase 2
Molecular Weight:
42433.335 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 ]
Kind
Protein
Organism
Escherichia coli (strain K12)
Pharmacological action
unknown
General Function:
Phosphoribosylglycinamide formyltransferase activity
Specific Function:
Catalyzes the transfer of a formyl group from 10-formyltetrahydrofolate to 5-phospho-ribosyl-glycinamide (GAR), producing 5-phospho-ribosyl-N-formylglycinamide (FGAR) and tetrahydrofolate.
Gene Name:
purN
Uniprot ID:
P08179
Uniprot Name:
Phosphoribosylglycinamide formyltransferase
Molecular Weight:
23238.065 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 ]
Kind
Protein
Organism
Human
Pharmacological action
unknown
General Function:
Phosphoribosylglycinamide formyltransferase activity
Specific Function:
Not Available
Gene Name:
GART
Uniprot ID:
P22102
Uniprot Name:
Trifunctional purine biosynthetic protein adenosine-3
Molecular Weight:
107766.295 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 ]
Drug created on June 13, 2005 07:24 / Updated on July 18, 2017 17:07