Heparin Disaccharide I-S
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Identification
- Generic Name
- Heparin Disaccharide I-S
- DrugBank Accession Number
- DB02322
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 573.438
Monoisotopic: 572.940039373 - Chemical Formula
- C12H15NO19S3
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UC-C motif chemokine 5 Not Available Humans - 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
- Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!Improve decision support & research outcomes with our structured adverse effects data.
- 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 disaccharide sulfates. These are disaccharides carrying one or more sulfate group on a sugar unit.
- Kingdom
- Organic compounds
- Super Class
- Organic oxygen compounds
- Class
- Organooxygen compounds
- Sub Class
- Carbohydrates and carbohydrate conjugates
- Direct Parent
- Disaccharide sulfates
- Alternative Parents
- Sulfuric acid monoesters / Sulfuric acid monoamides / Oxanes / Alkyl sulfates / Secondary alcohols / Carboxylic acid salts / Hemiacetals / Acetals / Oxacyclic compounds / Carboxylic acids show 7 more
- Substituents
- Acetal / Alcohol / Aliphatic heteromonocyclic compound / Alkyl sulfate / Carbonyl group / Carboxylic acid / Carboxylic acid derivative / Carboxylic acid salt / Disaccharide sulfate / Hemiacetal show 16 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
- LRPGJWKAYQRIAQ-GYBHJADLSA-J
- InChI
- InChI=1S/C12H19NO19S3/c14-3-1-4(10(16)17)30-12(8(3)32-35(25,26)27)31-9-5(2-28-34(22,23)24)29-11(18)6(7(9)15)13-33(19,20)21/h1,3,5-9,11-15,18H,2H2,(H,16,17)(H,19,20,21)(H,22,23,24)(H,25,26,27)/p-4/t3-,5+,6+,7+,8+,9+,11-,12-/m0/s1
- IUPAC Name
- (2R,3R,4S)-2-{[(2R,3S,4R,5R,6S)-4,6-dihydroxy-5-(sulfonatoamino)-2-[(sulfonatooxy)methyl]oxan-3-yl]oxy}-4-hydroxy-3-(sulfonatooxy)-3,4-dihydro-2H-pyran-6-carboxylate
- SMILES
- [H][C@]1(O)O[C@]([H])(COS([O-])(=O)=O)[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
- External Links
- PDB Entries
- 1u4l / 2fut / 2nwg / 3in9 / 3ogx / 4qfj / 4uyw
Clinical Trials
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
Property Value Source Water Solubility 12.0 mg/mL ALOGPS logP -1.2 ALOGPS logP -9.7 Chemaxon logS -1.7 ALOGPS pKa (Strongest Acidic) -2.5 Chemaxon pKa (Strongest Basic) -3.5 Chemaxon Physiological Charge -4 Chemaxon Hydrogen Acceptor Count 17 Chemaxon Hydrogen Donor Count 4 Chemaxon Polar Surface Area 330.6 Å2 Chemaxon Rotatable Bond Count 9 Chemaxon Refractivity 107.96 m3·mol-1 Chemaxon Polarizability 45.44 Å3 Chemaxon Number of Rings 2 Chemaxon Bioavailability 0 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption - 0.9527 Blood Brain Barrier - 0.8072 Caco-2 permeable - 0.6255 P-glycoprotein substrate Non-substrate 0.7817 P-glycoprotein inhibitor I Non-inhibitor 0.5909 P-glycoprotein inhibitor II Non-inhibitor 0.9079 Renal organic cation transporter Non-inhibitor 0.9339 CYP450 2C9 substrate Non-substrate 0.8288 CYP450 2D6 substrate Non-substrate 0.8218 CYP450 3A4 substrate Non-substrate 0.5573 CYP450 1A2 substrate Non-inhibitor 0.7468 CYP450 2C9 inhibitor Non-inhibitor 0.7542 CYP450 2D6 inhibitor Non-inhibitor 0.877 CYP450 2C19 inhibitor Non-inhibitor 0.7482 CYP450 3A4 inhibitor Non-inhibitor 0.9699 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.8965 Ames test Non AMES toxic 0.6017 Carcinogenicity Non-carcinogens 0.6998 Biodegradation Not ready biodegradable 0.7337 Rat acute toxicity 2.3591 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.7403 hERG inhibition (predictor II) Non-inhibitor 0.7232
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
- Not Available
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 191.33426 predictedDeepCCS 1.0 (2019) [M+H]+ 193.05801 predictedDeepCCS 1.0 (2019) [M+Na]+ 199.51483 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsC-C motif chemokine 5
- 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
Drug created at June 13, 2005 13:24 / Updated at July 02, 2020 13:15