Heparin Disaccharide Iii-S

Identification

Generic Name
Heparin Disaccharide Iii-S
DrugBank Accession Number
DB02353
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Weight
Average: 494.383
Monoisotopic: 493.991049849
Chemical Formula
C12H16NO16S2
Synonyms
Not Available

Pharmacology

Indication

Not Available

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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UC-C motif chemokine 5Not 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 disaccharides. These are compounds containing two carbohydrate moieties linked to each to each other through a glycosidic bond, no set of three or more glycosidically linked carbohydrate units.
Kingdom
Organic compounds
Super Class
Organic oxygen compounds
Class
Organooxygen compounds
Sub Class
Carbohydrates and carbohydrate conjugates
Direct Parent
Disaccharides
Alternative Parents
Sulfuric acid monoesters / Sulfuric acid monoamides / Alkyl sulfates / Oxanes / Secondary alcohols / Carboxylic acid salts / Hemiacetals / Acetals / Oxacyclic compounds / Carboxylic acids
show 8 more
Substituents
Acetal / Alcohol / Aliphatic heteromonocyclic compound / Alkyl sulfate / Carbonyl group / Carboxylic acid / Carboxylic acid derivative / Carboxylic acid salt / Disaccharide / Hemiacetal
show 17 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
GSYQGRODWXMUOO-GYBHJADLSA-K
InChI
InChI=1S/C12H19NO16S2/c14-2-5-9(7(16)6(11(19)26-5)13-30(20,21)22)28-12-8(29-31(23,24)25)3(15)1-4(27-12)10(17)18/h1,3,5-9,11-16,19H,2H2,(H,17,18)(H,20,21,22)(H,23,24,25)/p-3/t3-,5+,6+,7+,8+,9+,11-,12-/m0/s1
IUPAC Name
(2R,3R,4S)-2-{[(2R,3S,4R,5R,6S)-4,6-dihydroxy-2-(hydroxymethyl)-5-(sulfonatoamino)oxan-3-yl]oxy}-4-hydroxy-3-(sulfonatooxy)-3,4-dihydro-2H-pyran-6-carboxylate
SMILES
[H][C@]1(O)O[C@]([H])(CO)[C@@]([H])(O[C@]2([H])OC(=C[C@]([H])(O)[C@@]2([H])OS([O-])(=O)=O)C([O-])=O)[C@]([H])(O)[C@@]1([H])NS([O-])(=O)=O

References

General References
Not Available
PubChem Compound
5288504
PubChem Substance
46504730
ChemSpider
4450672
ChEBI
42917
PDB Entries
1u4m

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 Solubility37.5 mg/mLALOGPS
logP-1.2ALOGPS
logP-7.5Chemaxon
logS-1.2ALOGPS
pKa (Strongest Acidic)-2.1Chemaxon
pKa (Strongest Basic)-3Chemaxon
Physiological Charge-3Chemaxon
Hydrogen Acceptor Count15Chemaxon
Hydrogen Donor Count5Chemaxon
Polar Surface Area284.4 Å2Chemaxon
Rotatable Bond Count7Chemaxon
Refractivity99.09 m3·mol-1Chemaxon
Polarizability40.32 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability0Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption-0.9311
Blood Brain Barrier-0.7839
Caco-2 permeable-0.6283
P-glycoprotein substrateNon-substrate0.7962
P-glycoprotein inhibitor INon-inhibitor0.5965
P-glycoprotein inhibitor IINon-inhibitor0.8877
Renal organic cation transporterNon-inhibitor0.9374
CYP450 2C9 substrateNon-substrate0.8174
CYP450 2D6 substrateNon-substrate0.8199
CYP450 3A4 substrateNon-substrate0.5627
CYP450 1A2 substrateNon-inhibitor0.7497
CYP450 2C9 inhibitorNon-inhibitor0.7553
CYP450 2D6 inhibitorNon-inhibitor0.8784
CYP450 2C19 inhibitorNon-inhibitor0.7484
CYP450 3A4 inhibitorNon-inhibitor0.9735
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9117
Ames testNon AMES toxic0.5986
CarcinogenicityNon-carcinogens0.6874
BiodegradationNot ready biodegradable0.6261
Rat acute toxicity2.3482 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.7138
hERG inhibition (predictor II)Non-inhibitor0.7116
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 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-169.3109
predicted
DeepCCS 1.0 (2019)
[M+H]+171.70686
predicted
DeepCCS 1.0 (2019)
[M+Na]+177.77405
predicted
DeepCCS 1.0 (2019)

Targets

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Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Receptor signaling protein tyrosine kinase activator activity
Specific Function
Chemoattractant for blood monocytes, memory T-helper cells and eosinophils. Causes the release of histamine from basophils and activates eosinophils. May activate several chemokine receptors includ...
Gene Name
CCL5
Uniprot ID
P13501
Uniprot Name
C-C motif chemokine 5
Molecular Weight
9989.52 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 13:15