NAV

(3Z,5S,6R,7S,8R,8aR)-3-(octylimino)hexahydro[1,3]oxazolo[3,4-a]pyridine-5,6,7,8-tetrol

Identification

Generic Name
(3Z,5S,6R,7S,8R,8aR)-3-(octylimino)hexahydro[1,3]oxazolo[3,4-a]pyridine-5,6,7,8-tetrol
DrugBank Accession Number
DB08090
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Similar Structures
Weight
Average: 316.3932
Monoisotopic: 316.199822016
Chemical Formula
C15H28N2O5
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UBeta-glucosidase ANot AvailableThermotoga maritima (strain ATCC 43589 / MSB8 / DSM 3109 / JCM 10099)
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 piperidines. These are compounds containing a piperidine ring, which is a saturated aliphatic six-member ring with one nitrogen atom and five carbon atoms.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Piperidines
Sub Class
Not Available
Direct Parent
Piperidines
Alternative Parents
Oxazolidines / Secondary alcohols / Isoureas / Propargyl-type 1,3-dipolar organic compounds / Polyols / Oxacyclic compounds / Carboximidamides / Azacyclic compounds / Alkanolamines / Organopnictogen compounds
show 1 more
Substituents
Alcohol / Aliphatic heteropolycyclic compound / Alkanolamine / Azacycle / Carboximidamide / Hydrocarbon derivative / Isourea / Organic 1,3-dipolar compound / Organic nitrogen compound / Organic oxygen compound
show 9 more
Molecular Framework
Aliphatic heteropolycyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
QJILQIWQVOAQBB-KRIYVDMXSA-N
InChI
InChI=1S/C15H28N2O5/c1-2-3-4-5-6-7-8-16-15-17-10(9-22-15)11(18)12(19)13(20)14(17)21/h10-14,18-21H,2-9H2,1H3/b16-15-/t10-,11-,12+,13-,14+/m1/s1
IUPAC Name
(3Z,5S,6R,7S,8R,8aR)-3-(octylimino)-hexahydro-1H-[1,3]oxazolo[3,4-a]pyridine-5,6,7,8-tetrol
SMILES
[H][C@]12CO\C(=N/CCCCCCCC)N1[C@@]([H])(O)[C@]([H])(O)[C@@]([H])(O)[C@]2([H])O

References

General References
Not Available
PubChem Compound
46937123
PubChem Substance
99444561
ChemSpider
25058771
ZINC
ZINC000053683362
PDBe Ligand
LGS
PDB Entries
2wbg / 2xwd

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 Solubility3.71 mg/mLALOGPS
logP1.1ALOGPS
logP0.95Chemaxon
logS-1.9ALOGPS
pKa (Strongest Acidic)12.16Chemaxon
pKa (Strongest Basic)2.53Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count7Chemaxon
Hydrogen Donor Count4Chemaxon
Polar Surface Area105.75 Å2Chemaxon
Rotatable Bond Count7Chemaxon
Refractivity80.43 m3·mol-1Chemaxon
Polarizability35.7 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.6543
Blood Brain Barrier-0.7991
Caco-2 permeable-0.6831
P-glycoprotein substrateSubstrate0.716
P-glycoprotein inhibitor INon-inhibitor0.7664
P-glycoprotein inhibitor IINon-inhibitor0.8093
Renal organic cation transporterNon-inhibitor0.7624
CYP450 2C9 substrateNon-substrate0.7738
CYP450 2D6 substrateNon-substrate0.8065
CYP450 3A4 substrateSubstrate0.5542
CYP450 1A2 substrateNon-inhibitor0.8645
CYP450 2C9 inhibitorNon-inhibitor0.8505
CYP450 2D6 inhibitorNon-inhibitor0.8807
CYP450 2C19 inhibitorNon-inhibitor0.8329
CYP450 3A4 inhibitorNon-inhibitor0.9808
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9266
Ames testNon AMES toxic0.582
CarcinogenicityNon-carcinogens0.9307
BiodegradationNot ready biodegradable0.9798
Rat acute toxicity2.5796 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.8114
hERG inhibition (predictor II)Non-inhibitor0.7592
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 MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-014i-0009000000-c87425131d205de808a5
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-0903000000-432b1693650013072b98
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-014i-1239000000-5df6f43926c52c424626
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-092i-8952000000-65af0f1c586948bccacc
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0adi-6950000000-ee9b18eabbd26910ad50
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-9400000000-03fd7fac2ab549628cbf
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]-177.66031
predicted
DeepCCS 1.0 (2019)
[M+H]+180.92036
predicted
DeepCCS 1.0 (2019)
[M+Na]+188.41763
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Beta-glucosidase A
Kind
Protein
Organism
Thermotoga maritima (strain ATCC 43589 / MSB8 / DSM 3109 / JCM 10099)
Pharmacological action
Unknown
General Function
Beta-glucosidase activity
Specific Function
Not Available
Gene Name
bglA
Uniprot ID
Q08638
Uniprot Name
Beta-glucosidase A
Molecular Weight
51548.055 Da
References
  1. 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 September 15, 2010 21:28 / Updated at June 12, 2020 16:52