NAV

BMSC-0013

Identification

Generic Name
BMSC-0013
DrugBank Accession Number
DB02474
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 350.3648
Monoisotopic: 350.168915818
Chemical Formula
C14H26N2O8
Synonyms
  • N-{6-[(Methoxycarbonyl)amino]hexanoyl}-β-D-galactopyranosylamine
External IDs
  • BMSC-0013
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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
UCholera enterotoxin subunit BNot AvailableVibrio cholerae serotype O1 (strain ATCC 39315 / El Tor Inaba N16961)
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 fatty acyl glycosides. These are compounds containing fatty acyl chain linked to a carbohydrate moiety through a glycosidic bond. Fatty acyl glycosides are composed of a glycosyl moiety (one or several units) linked to one hydroxyl group of a fatty alcohol or of a phosphorylated alcohol (phosphoprenols), a hydroxy fatty acid or to one carboxyl group of a fatty acid (ester linkage) or to an amino alcohol.
Kingdom
Organic compounds
Super Class
Lipids and lipid-like molecules
Class
Fatty Acyls
Sub Class
Fatty acyl glycosides
Direct Parent
Fatty acyl glycosides
Alternative Parents
Hexoses / Aminosaccharides / Oxanes / N-acyl amines / Methylcarbamates / Secondary carboxylic acid amides / Secondary alcohols / Organic carbonic acids and derivatives / Polyols / Oxacyclic compounds
show 6 more
Substituents
Alcohol / Aliphatic heteromonocyclic compound / Amino saccharide / Carbamic acid ester / Carbonic acid derivative / Carbonyl group / Carboxamide group / Carboxylic acid derivative / Fatty amide / Fatty n-acyl glycoside
show 18 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
YTYAKGJMNHDUDF-UUWLPUTASA-N
InChI
InChI=1S/C14H26N2O8/c1-23-14(22)15-6-4-2-3-5-9(18)16-13-12(21)11(20)10(19)8(7-17)24-13/h8,10-13,17,19-21H,2-7H2,1H3,(H,15,22)(H,16,18)/t8-,10+,11+,12-,13-/m1/s1
IUPAC Name
methyl N-(5-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]carbamoyl}pentyl)carbamate
SMILES
[H]N(CCCCCC(=O)N([H])[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)C(=O)OC

References

General References
Not Available
PubChem Compound
447137
PubChem Substance
46504594
ChemSpider
394315
ZINC
ZINC000006482316
PDBe Ligand
233
PDB Entries
1md2

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 Solubility27.4 mg/mLALOGPS
logP-1.5ALOGPS
logP-2.3Chemaxon
logS-1.1ALOGPS
pKa (Strongest Acidic)11.48Chemaxon
pKa (Strongest Basic)-1.4Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count7Chemaxon
Hydrogen Donor Count6Chemaxon
Polar Surface Area157.58 Å2Chemaxon
Rotatable Bond Count9Chemaxon
Refractivity80.11 m3·mol-1Chemaxon
Polarizability35.85 Å3Chemaxon
Number of Rings1Chemaxon
Bioavailability1Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption-0.9361
Blood Brain Barrier-0.957
Caco-2 permeable-0.7286
P-glycoprotein substrateSubstrate0.6156
P-glycoprotein inhibitor INon-inhibitor0.6034
P-glycoprotein inhibitor IIInhibitor0.7383
Renal organic cation transporterNon-inhibitor0.9086
CYP450 2C9 substrateNon-substrate0.7661
CYP450 2D6 substrateNon-substrate0.8341
CYP450 3A4 substrateNon-substrate0.5
CYP450 1A2 substrateNon-inhibitor0.9176
CYP450 2C9 inhibitorNon-inhibitor0.9387
CYP450 2D6 inhibitorNon-inhibitor0.9015
CYP450 2C19 inhibitorNon-inhibitor0.9211
CYP450 3A4 inhibitorNon-inhibitor0.9377
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9667
Ames testNon AMES toxic0.7257
CarcinogenicityNon-carcinogens0.9718
BiodegradationReady biodegradable0.6145
Rat acute toxicity2.1922 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.8795
hERG inhibition (predictor II)Non-inhibitor0.679
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/MSsplash10-0uxr-0429000000-6b3cb603786c2daa4b2a
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-000i-0191000000-b5a4e521de9f18521ae2
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-03di-2920000000-e6f95cd95a57894e72d5
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-002f-2591000000-d2fb248a8e051c39d612
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-02di-2940000000-de717983c5dbd25c8184
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-03fu-1930000000-abc3c7849fb4fb700e6a
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]-174.81737
predicted
DeepCCS 1.0 (2019)
[M+H]+177.7523
predicted
DeepCCS 1.0 (2019)
[M+Na]+185.2181
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Cholera enterotoxin subunit B
Kind
Protein
Organism
Vibrio cholerae serotype O1 (strain ATCC 39315 / El Tor Inaba N16961)
Pharmacological action
Unknown
General Function
Host cell surface binding
Specific Function
The B subunit pentameric ring directs the A subunit to its target by binding to the GM1 gangliosides present on the surface of the intestinal epithelial cells. It can bind five GM1 gangliosides. It...
Gene Name
ctxB
Uniprot ID
P01556
Uniprot Name
Cholera enterotoxin subunit B
Molecular Weight
13957.055 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 July 02, 2020 13:17