6-Aza-Ump

Identification

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Name
6-Aza-Ump
Accession Number
DB03718  (EXPT03195)
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
Categories
UNII
Not Available
CAS number
Not Available
Weight
Average: 325.1693
Monoisotopic: 325.031115509
Chemical Formula
C8H12N3O9P
InChI Key
LRVZOSYMNMNQFR-SHUUEZRQSA-N
InChI
InChI=1S/C8H12N3O9P/c12-4-1-9-11(8(15)10-4)7-6(14)5(13)3(20-7)2-19-21(16,17)18/h1,3,5-7,13-14H,2H2,(H,10,12,15)(H2,16,17,18)/t3-,5-,6-,7-/m1/s1
IUPAC Name
{[(2R,3S,4R,5R)-3,4-dihydroxy-5-(5-hydroxy-3-oxo-2,3-dihydro-1,2,4-triazin-2-yl)oxolan-2-yl]methoxy}phosphonic acid
SMILES
[H][C@]1(COP(O)(O)=O)O[C@@]([H])(N2N=CC(O)=NC2=O)[C@]([H])(O)[C@]1([H])O

Pharmacology

Indication
Not Available
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
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
PubChem Compound
150959
PubChem Substance
46504786
ChemSpider
133055
BindingDB
21340
ChEMBL
CHEMBL463480
HET
UP6
PDB Entries
1dvj / 1kly / 1km0 / 1km1 / 1km2 / 1km3 / 1km5 / 1los / 2guu / 3g1a
show 13 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
Not Available
Predicted Properties
PropertyValueSource
Water Solubility15.8 mg/mLALOGPS
logP-2ALOGPS
logP-2.1ChemAxon
logS-1.3ALOGPS
pKa (Strongest Acidic)1.23ChemAxon
pKa (Strongest Basic)-3.7ChemAxon
Physiological Charge-3ChemAxon
Hydrogen Acceptor Count10ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area181.71 Å2ChemAxon
Rotatable Bond Count4ChemAxon
Refractivity61.81 m3·mol-1ChemAxon
Polarizability25.89 Å3ChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption-0.7696
Blood Brain Barrier+0.726
Caco-2 permeable-0.7695
P-glycoprotein substrateNon-substrate0.7136
P-glycoprotein inhibitor INon-inhibitor0.8705
P-glycoprotein inhibitor IINon-inhibitor0.9891
Renal organic cation transporterNon-inhibitor0.9491
CYP450 2C9 substrateNon-substrate0.6816
CYP450 2D6 substrateNon-substrate0.8512
CYP450 3A4 substrateNon-substrate0.5478
CYP450 1A2 substrateNon-inhibitor0.8668
CYP450 2C9 inhibitorNon-inhibitor0.8943
CYP450 2D6 inhibitorNon-inhibitor0.9123
CYP450 2C19 inhibitorNon-inhibitor0.8796
CYP450 3A4 inhibitorNon-inhibitor0.8875
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9723
Ames testNon AMES toxic0.801
CarcinogenicityNon-carcinogens0.8956
BiodegradationNot ready biodegradable0.5083
Rat acute toxicity2.1314 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9557
hERG inhibition (predictor II)Non-inhibitor0.8358
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
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSNot Available
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Taxonomy

Description
This compound belongs to the class of organic compounds known as pentose phosphates. These are carbohydrate derivatives containing a pentose substituted by one or more phosphate groups.
Kingdom
Organic compounds
Super Class
Organic oxygen compounds
Class
Organooxygen compounds
Sub Class
Carbohydrates and carbohydrate conjugates
Direct Parent
Pentose phosphates
Alternative Parents
Glycosylamines / Monosaccharide phosphates / Monoalkyl phosphates / 1,2,4-triazines / Tetrahydrofurans / Heteroaromatic compounds / Secondary alcohols / Lactams / 1,2-diols / Oxacyclic compounds
show 5 more
Substituents
Pentose phosphate / Pentose-5-phosphate / Glycosyl compound / N-glycosyl compound / Monosaccharide phosphate / Monoalkyl phosphate / Organic phosphoric acid derivative / Phosphoric acid ester / 1,2,4-triazine / Triazine
show 16 more
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
Not Available

Drug created on June 13, 2005 07:24 / Updated on June 04, 2019 05:55