NAV

1-Deoxy-1-methoxycarbamido-beta-D-gluco-2-heptulopyranosonamide

Identification

Generic Name
1-Deoxy-1-methoxycarbamido-beta-D-gluco-2-heptulopyranosonamide
DrugBank Accession Number
DB04013
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 280.2319
Monoisotopic: 280.090665498
Chemical Formula
C9H16N2O8
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UGlycogen phosphorylase, muscle formNot AvailableHumans
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
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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
Not Available
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as c-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a C-glycosidic bond.
Kingdom
Organic compounds
Super Class
Organic oxygen compounds
Class
Organooxygen compounds
Sub Class
Carbohydrates and carbohydrate conjugates
Direct Parent
C-glycosyl compounds
Alternative Parents
Hexoses / Alpha amino acids and derivatives / Aminosaccharides / Pyrans / Oxanes / Methylcarbamates / Secondary alcohols / Primary carboxylic acid amides / Organic carbonic acids and derivatives / Polyols
show 7 more
Substituents
Alcohol / Aliphatic heteromonocyclic compound / Alpha-amino acid or derivatives / Amino saccharide / C-glycosyl compound / Carbamic acid ester / Carbonic acid derivative / Carbonyl group / Carboxamide group / Carboxylic acid derivative
show 16 more
Molecular Framework
Aliphatic heteromonocyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
ZQTAMPRAONLFQI-FMTWGGRWSA-N
InChI
InChI=1S/C9H16N2O8/c1-18-8(17)11-9(7(10)16)6(15)5(14)4(13)3(2-12)19-9/h3-6,12-15H,2H2,1H3,(H2,10,16)(H,11,17)/t3-,4-,5+,6-,9+/m1/s1
IUPAC Name
methyl N-[(2S,3R,4S,5S,6R)-2-carbamoyl-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]carbamate
SMILES
[H]N([H])C(=O)[C@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)N([H])C(=O)OC

References

General References
Not Available
PubChem Compound
444456
PubChem Substance
46507579
ChemSpider
392386
BindingDB
50057731
ChEMBL
CHEMBL133097
ZINC
ZINC000004134471
PDBe Ligand
CRA
PDB Entries
1b4d / 1fs4

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

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 Solubility129.0 mg/mLALOGPS
logP-2.4ALOGPS
logP-3.4Chemaxon
logS-0.34ALOGPS
pKa (Strongest Acidic)11.95Chemaxon
pKa (Strongest Basic)-3Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count7Chemaxon
Hydrogen Donor Count6Chemaxon
Polar Surface Area171.57 Å2Chemaxon
Rotatable Bond Count4Chemaxon
Refractivity56.81 m3·mol-1Chemaxon
Polarizability24.81 Å3Chemaxon
Number of Rings1Chemaxon
Bioavailability1Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption-0.9521
Blood Brain Barrier-0.9374
Caco-2 permeable-0.7707
P-glycoprotein substrateNon-substrate0.5676
P-glycoprotein inhibitor INon-inhibitor0.8137
P-glycoprotein inhibitor IINon-inhibitor0.8916
Renal organic cation transporterNon-inhibitor0.9637
CYP450 2C9 substrateNon-substrate0.8008
CYP450 2D6 substrateNon-substrate0.8456
CYP450 3A4 substrateNon-substrate0.5998
CYP450 1A2 substrateNon-inhibitor0.9013
CYP450 2C9 inhibitorNon-inhibitor0.9218
CYP450 2D6 inhibitorNon-inhibitor0.9332
CYP450 2C19 inhibitorNon-inhibitor0.8992
CYP450 3A4 inhibitorNon-inhibitor0.9668
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9794
Ames testNon AMES toxic0.5617
CarcinogenicityNon-carcinogens0.9672
BiodegradationNot ready biodegradable0.7868
Rat acute toxicity2.0730 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9943
hERG inhibition (predictor II)Non-inhibitor0.9482
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-MSsplash10-01p6-9240000000-532bb1313faf092673f0
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0089-0190000000-2e9a522286b823ec3c53
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-014i-0190000000-cda2930abe2fc6d2858f
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0231-1490000000-c69b4c4d57f33027a8c9
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-00tb-2940000000-5d5cecd1cbd6e1fdefbd
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0kai-1930000000-a8e0fefb4ca030ec2126
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0007-8930000000-a2e0decd00544bcd2804
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-152.92719
predicted
DeepCCS 1.0 (2019)
[M+H]+155.76851
predicted
DeepCCS 1.0 (2019)
[M+Na]+163.45967
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Glycogen phosphorylase, muscle form
Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Pyridoxal phosphate binding
Specific Function
Phosphorylase is an important allosteric enzyme in carbohydrate metabolism. Enzymes from different sources differ in their regulatory mechanisms and in their natural substrates. However, all known ...
Gene Name
PYGM
Uniprot ID
P11217
Uniprot Name
Glycogen phosphorylase, muscle form
Molecular Weight
97091.265 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. [Article]
  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. [Article]
  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. [Article]

Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52