NAV

C-(1-hydrogyl-beta-D-glucopyranosyl) formamide

Identification

Generic Name
C-(1-hydrogyl-beta-D-glucopyranosyl) formamide
DrugBank Accession Number
DB02719
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 223.1806
Monoisotopic: 223.069201775
Chemical Formula
C7H13NO7
Synonyms
  • (2R,3R,4S,5S,6R)-2,3,4,5-Tetrahydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-carboxamide
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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 / Pyrans / Oxanes / Secondary alcohols / Primary carboxylic acid amides / Hemiacetals / Polyols / Oxacyclic compounds / Primary alcohols / Organopnictogen compounds
show 4 more
Substituents
Alcohol / Aliphatic heteromonocyclic compound / C-glycosyl compound / Carbonyl group / Carboxamide group / Carboxylic acid derivative / Hemiacetal / Hexose monosaccharide / Hydrocarbon derivative / Monosaccharide
show 12 more
Molecular Framework
Aliphatic heteromonocyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
361440-32-6
InChI Key
DTZYCNDAJQDPQC-UHKLXPPTSA-N
InChI
InChI=1S/C7H13NO7/c8-6(13)7(14)5(12)4(11)3(10)2(1-9)15-7/h2-5,9-12,14H,1H2,(H2,8,13)/t2-,3-,4+,5-,7-/m1/s1
IUPAC Name
(2R,3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxane-2-carboxamide
SMILES
[H]N([H])C(=O)[C@]1(O)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O

References

General References
Not Available
PubChem Compound
447771
PubChem Substance
46507973
ChemSpider
394771
ZINC
ZINC000005830039
PDBe Ligand
CBF
PDB Entries
1p4j

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 Solubility343.0 mg/mLALOGPS
logP-2.8ALOGPS
logP-3.7Chemaxon
logS0.19ALOGPS
pKa (Strongest Acidic)9.14Chemaxon
pKa (Strongest Basic)-3Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count7Chemaxon
Hydrogen Donor Count6Chemaxon
Polar Surface Area153.47 Å2Chemaxon
Rotatable Bond Count2Chemaxon
Refractivity44.09 m3·mol-1Chemaxon
Polarizability19.54 Å3Chemaxon
Number of Rings1Chemaxon
Bioavailability1Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption-0.8325
Blood Brain Barrier-0.7428
Caco-2 permeable-0.8125
P-glycoprotein substrateNon-substrate0.7634
P-glycoprotein inhibitor INon-inhibitor0.9519
P-glycoprotein inhibitor IINon-inhibitor0.9781
Renal organic cation transporterNon-inhibitor0.9461
CYP450 2C9 substrateNon-substrate0.8451
CYP450 2D6 substrateNon-substrate0.8349
CYP450 3A4 substrateNon-substrate0.6363
CYP450 1A2 substrateNon-inhibitor0.9476
CYP450 2C9 inhibitorNon-inhibitor0.9553
CYP450 2D6 inhibitorNon-inhibitor0.9554
CYP450 2C19 inhibitorNon-inhibitor0.9307
CYP450 3A4 inhibitorNon-inhibitor0.9808
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9814
Ames testNon AMES toxic0.7531
CarcinogenicityNon-carcinogens0.9718
BiodegradationReady biodegradable0.6484
Rat acute toxicity1.7038 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9982
hERG inhibition (predictor II)Non-inhibitor0.9674
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-MSsplash10-0a4l-9510000000-c414537ec87403e4a6c5
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-00di-0090000000-f0d6a17a49ce16924ccd
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-00di-1190000000-26cc480c7a226d9e564c
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0c00-5940000000-36a34d31c67ad5b72ca0
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-052f-9310000000-6818fbe8b2dc5f2d79d0
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-9200000000-2341e26183bd86da1895
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-9000000000-1b7ba0befcc204e201d9
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]-142.56583
predicted
DeepCCS 1.0 (2019)
[M+H]+144.73265
predicted
DeepCCS 1.0 (2019)
[M+Na]+151.24226
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 August 01, 2020 13:45