NAV

Hg9a-9, Nonanoyl-N-Hydroxyethylglucamide

Identification

Generic Name
Hg9a-9, Nonanoyl-N-Hydroxyethylglucamide
DrugBank Accession Number
DB01970
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Similar Structures
Weight
Average: 365.4623
Monoisotopic: 365.241352479
Chemical Formula
C17H35NO7
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UcGMP-inhibited 3',5'-cyclic phosphodiesterase BNot 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 n-acyl amines. These are compounds containing a fatty acid moiety linked to an amine group through an ester linkage.
Kingdom
Organic compounds
Super Class
Lipids and lipid-like molecules
Class
Fatty Acyls
Sub Class
Fatty amides
Direct Parent
N-acyl amines
Alternative Parents
Monosaccharides / Tertiary carboxylic acid amides / Secondary alcohols / Polyols / Alkanolamines / Primary alcohols / Organic oxides / Hydrocarbon derivatives / Carbonyl compounds
Substituents
Alcohol / Aliphatic acyclic compound / Alkanolamine / Carbonyl group / Carboxamide group / Carboxylic acid derivative / Hydrocarbon derivative / Monosaccharide / N-acyl-amine / Organic nitrogen compound
Molecular Framework
Aliphatic acyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
REPLXGVUTGZQCG-WTTBNOFXSA-N
InChI
InChI=1S/C17H35NO7/c1-2-3-4-5-6-7-8-15(23)18(9-10-19)11-13(21)16(24)17(25)14(22)12-20/h13-14,16-17,19-22,24-25H,2-12H2,1H3/t13-,14+,16-,17+/m1/s1
IUPAC Name
N-(2-hydroxyethyl)-N-[(2R,3R,4S,5S)-2,3,4,5,6-pentahydroxyhexyl]nonanamide
SMILES
[H][C@](O)(CO)[C@]([H])(O)[C@]([H])(O)[C@]([H])(O)CN(CCO)C(=O)CCCCCCCC

References

General References
Not Available
PubChem Compound
17754023
PubChem Substance
46508384
ChemSpider
16744027
ZINC
ZINC000014880162
PDBe Ligand
HG9
PDB Entries
1so2

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 Solubility9.98 mg/mLALOGPS
logP0.31ALOGPS
logP-1.1Chemaxon
logS-1.6ALOGPS
pKa (Strongest Acidic)12.65Chemaxon
pKa (Strongest Basic)-0.73Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count7Chemaxon
Hydrogen Donor Count6Chemaxon
Polar Surface Area141.69 Å2Chemaxon
Rotatable Bond Count15Chemaxon
Refractivity92.93 m3·mol-1Chemaxon
Polarizability40.4 Å3Chemaxon
Number of Rings0Chemaxon
Bioavailability0Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9088
Blood Brain Barrier-0.6177
Caco-2 permeable-0.6123
P-glycoprotein substrateSubstrate0.648
P-glycoprotein inhibitor INon-inhibitor0.7251
P-glycoprotein inhibitor IINon-inhibitor0.7788
Renal organic cation transporterNon-inhibitor0.9034
CYP450 2C9 substrateNon-substrate0.8141
CYP450 2D6 substrateNon-substrate0.744
CYP450 3A4 substrateNon-substrate0.5675
CYP450 1A2 substrateNon-inhibitor0.6991
CYP450 2C9 inhibitorNon-inhibitor0.8528
CYP450 2D6 inhibitorNon-inhibitor0.8101
CYP450 2C19 inhibitorNon-inhibitor0.8652
CYP450 3A4 inhibitorNon-inhibitor0.8794
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9464
Ames testNon AMES toxic0.809
CarcinogenicityNon-carcinogens0.8574
BiodegradationReady biodegradable0.7582
Rat acute toxicity1.9167 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9707
hERG inhibition (predictor II)Non-inhibitor0.8069
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-MSsplash10-03kd-9534000000-2adbf55592706b5071aa
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-000t-0119000000-8c3ec92dca9063c22ed6
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0ikc-2059000000-f8aacc246c5d04cfedaa
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0zmi-4920000000-d7f691e93767851ccb03
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0pc3-8793000000-86fca9668ec80fb8a234
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-00di-9300000000-2282bd700ddc747d9a45
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4i-9620000000-bfc3ae612f419dfab532
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]-190.19133
predicted
DeepCCS 1.0 (2019)
[M+H]+192.16252
predicted
DeepCCS 1.0 (2019)
[M+Na]+198.07524
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. cGMP-inhibited 3',5'-cyclic phosphodiesterase B
Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Protein kinase b binding
Specific Function
Cyclic nucleotide phosphodiesterase with a dual-specificity for the second messengers cAMP and cGMP, which are key regulators of many important physiological processes. May play a role in fat metab...
Gene Name
PDE3B
Uniprot ID
Q13370
Uniprot Name
cGMP-inhibited 3',5'-cyclic phosphodiesterase B
Molecular Weight
124332.145 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]

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