NAV

Bimosiamose

This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.

Identification

Generic Name
Bimosiamose
DrugBank Accession Number
DB06197
Background

Not Available

Type
Small Molecule
Groups
Investigational
Structure
Similar Structures
Weight
Average: 862.922
Monoisotopic: 862.341185659
Chemical Formula
C46H54O16
Synonyms
  • Bimosiamose
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Pharmacology

Indication

Investigated for use/treatment in asthma, psoriasis and psoriatic disorders, atopic dermatitis, inflammatory disorders (unspecified), and chronic obstructive pulmonary disease (COPD).

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Contraindications & Blackbox Warnings
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Pharmacodynamics

Not Available

Mechanism of action
Not Available
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

Products

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Product Ingredients
IngredientUNIICASInChI Key
Bimosiamose disodium7AK2FKB9AW187269-60-9ZGEPTUZKSXWWAB-PNGDFCJYSA-L

Categories

Drug Categories
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose.
Kingdom
Organic compounds
Super Class
Organic oxygen compounds
Class
Organooxygen compounds
Sub Class
Carbohydrates and carbohydrate conjugates
Direct Parent
Phenolic glycosides
Alternative Parents
Fatty acyl glycosides of mono- and disaccharides / Alkyl glycosides / Biphenyls and derivatives / O-glycosyl compounds / Phenoxy compounds / Phenol ethers / Monosaccharides / Dicarboxylic acids and derivatives / Oxanes / Secondary alcohols
show 8 more
Substituents
Acetal / Alcohol / Alkyl glycoside / Aromatic heteromonocyclic compound / Benzenoid / Biphenyl / Carbonyl group / Carboxylic acid / Carboxylic acid derivative / Dicarboxylic acid or derivatives
show 17 more
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
97B5KCW80W
CAS number
187269-40-5
InChI Key
RYWCQJDEHXJHRI-XJMXIVSISA-N
InChI
InChI=1S/C46H54O16/c47-23-35-39(53)41(55)43(57)45(61-35)59-33-15-13-25(19-31(33)29-11-5-9-27(17-29)21-37(49)50)7-3-1-2-4-8-26-14-16-34(60-46-44(58)42(56)40(54)36(24-48)62-46)32(20-26)30-12-6-10-28(18-30)22-38(51)52/h5-6,9-20,35-36,39-48,53-58H,1-4,7-8,21-24H2,(H,49,50)(H,51,52)/t35-,36-,39-,40-,41+,42+,43+,44+,45+,46+/m1/s1
IUPAC Name
2-(5'-{6-[3'-(carboxymethyl)-6-{[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-[1,1'-biphenyl]-3-yl]hexyl}-2'-{[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-[1,1'-biphenyl]-3-yl)acetic acid
SMILES
[H][C@]1(CO)O[C@]([H])(OC2=C(C=C(CCCCCCC3=CC(=C(O[C@@]4([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@]4([H])O)C=C3)C3=CC=CC(CC(O)=O)=C3)C=C2)C2=CC=CC(CC(O)=O)=C2)[C@@]([H])(O)[C@@]([H])(O)[C@]1([H])O

References

General References
Not Available
ChemSpider
7987108
BindingDB
50324667
ChEMBL
CHEMBL1215923
ZINC
ZINC000150339083

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
2CompletedNot AvailableChronic Obstructive Pulmonary Disease (COPD)1
2CompletedTreatmentChronic Obstructive Pulmonary Disease (COPD)1
2CompletedTreatmentPsoriasis1

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 Solubility0.0166 mg/mLALOGPS
logP2.51ALOGPS
logP3.71Chemaxon
logS-4.7ALOGPS
pKa (Strongest Acidic)3.85Chemaxon
pKa (Strongest Basic)-3.6Chemaxon
Physiological Charge-2Chemaxon
Hydrogen Acceptor Count16Chemaxon
Hydrogen Donor Count10Chemaxon
Polar Surface Area273.36 Å2Chemaxon
Rotatable Bond Count19Chemaxon
Refractivity219.94 m3·mol-1Chemaxon
Polarizability89.84 Å3Chemaxon
Number of Rings6Chemaxon
Bioavailability0Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleYesChemaxon
Predicted ADMET Features
Not Available

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-03di-0800001980-ec330a9c32eb0fd9d665
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-001a-0100049220-07b1e7d075953114b3b5
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-03y4-0300004490-87eb17fd82c13d4d3245
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-00xs-0000000930-6d43fd8b57afabf2ac14
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-03dr-1300011910-47f7185cffe9414179a2
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0pb9-1100009410-c1701aa6057aef1a2daf
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-327.0567457
predicted
DarkChem Lite v0.1.0
[M-H]-286.89108
predicted
DeepCCS 1.0 (2019)
[M+H]+328.0205457
predicted
DarkChem Lite v0.1.0
[M+H]+288.6148
predicted
DeepCCS 1.0 (2019)
[M+Na]+295.1104
predicted
DeepCCS 1.0 (2019)

Drug created at March 19, 2008 16:16 / Updated at February 21, 2021 18:52