(1S,2S,3R,4S,5S)-2,3,4-TRIHYDROXY-5-(HYDROXYMETHYL)CYCLOHEXYL (1E)-2-PHENYL-N-(SULFOOXY)ETHANIMIDOTHIOATE
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Identification
- Generic Name
- (1S,2S,3R,4S,5S)-2,3,4-TRIHYDROXY-5-(HYDROXYMETHYL)CYCLOHEXYL (1E)-2-PHENYL-N-(SULFOOXY)ETHANIMIDOTHIOATE
- DrugBank Accession Number
- DB04659
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 407.459
Monoisotopic: 407.070858033 - Chemical Formula
- C15H21NO8S2
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism ULactase-phlorizin hydrolase 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 cyclohexanols. These are compounds containing an alcohol group attached to a cyclohexane ring.
- Kingdom
- Organic compounds
- Super Class
- Organic oxygen compounds
- Class
- Organooxygen compounds
- Sub Class
- Alcohols and polyols
- Direct Parent
- Cyclohexanols
- Alternative Parents
- Cyclitols and derivatives / Benzene and substituted derivatives / Organic sulfuric acids and derivatives / Sulfenyl compounds / Polyols / Primary alcohols / Organopnictogen compounds / Organonitrogen compounds / Organic oxides / Hydrocarbon derivatives
- Substituents
- Aromatic homomonocyclic compound / Benzenoid / Cyclic alcohol / Cyclitol or derivatives / Cyclohexanol / Hydrocarbon derivative / Monocyclic benzene moiety / Organic nitrogen compound / Organic oxide / Organic sulfuric acid or derivatives
- Molecular Framework
- Aromatic homomonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- LZDZCEOFJWRJIA-GGASBGQWSA-N
- InChI
- InChI=1S/C15H21NO8S2/c17-8-10-7-11(14(19)15(20)13(10)18)25-12(16-24-26(21,22)23)6-9-4-2-1-3-5-9/h1-5,10-11,13-15,17-20H,6-8H2,(H,21,22,23)/b16-12-/t10-,11-,13-,14+,15+/m1/s1
- IUPAC Name
- {[(Z)-(2-phenyl-1-{[(1R,2R,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]sulfanyl}ethylidene)amino]oxy}sulfonic acid
- SMILES
- OC[C@H]1C[C@@H](S\C(=N/OS(O)(=O)=O)CC2=CC=CC=C2)[C@H](O)[C@@H](O)[C@@H]1O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 9600408
- PubChem Substance
- 46507070
- ChemSpider
- 7874550
- ZINC
- ZINC000012504454
- PDBe Ligand
- CGT
- PDB Entries
- 1w9b
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 1.9 mg/mL ALOGPS logP -1 ALOGPS logP -2 Chemaxon logS -2.3 ALOGPS pKa (Strongest Acidic) -3.4 Chemaxon pKa (Strongest Basic) 0.072 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 8 Chemaxon Hydrogen Donor Count 5 Chemaxon Polar Surface Area 156.88 Å2 Chemaxon Rotatable Bond Count 7 Chemaxon Refractivity 93.82 m3·mol-1 Chemaxon Polarizability 38.03 Å3 Chemaxon Number of Rings 2 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption - 0.5795 Blood Brain Barrier + 0.5151 Caco-2 permeable - 0.6095 P-glycoprotein substrate Non-substrate 0.725 P-glycoprotein inhibitor I Non-inhibitor 0.5798 P-glycoprotein inhibitor II Non-inhibitor 0.7675 Renal organic cation transporter Non-inhibitor 0.7212 CYP450 2C9 substrate Non-substrate 0.7735 CYP450 2D6 substrate Non-substrate 0.8017 CYP450 3A4 substrate Non-substrate 0.5213 CYP450 1A2 substrate Non-inhibitor 0.5999 CYP450 2C9 inhibitor Non-inhibitor 0.6857 CYP450 2D6 inhibitor Non-inhibitor 0.8735 CYP450 2C19 inhibitor Non-inhibitor 0.6602 CYP450 3A4 inhibitor Non-inhibitor 0.9532 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.8522 Ames test Non AMES toxic 0.617 Carcinogenicity Carcinogens 0.5947 Biodegradation Not ready biodegradable 0.6235 Rat acute toxicity 2.4276 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9046 hERG inhibition (predictor II) Non-inhibitor 0.6687
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0a4i-0011900000-fe218e63c00b4d00bcf4 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-03di-0930100000-392b2833c804480a7dfe Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-06rm-0985200000-89971e844084570e7603 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-002s-0942100000-e766e665cf192bc13860 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0udr-3900000000-b28aa78a3fa5ba7d24a2 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-000i-1900000000-eb323f10df7fed21111f Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 180.1318 predictedDeepCCS 1.0 (2019) [M+H]+ 182.503 predictedDeepCCS 1.0 (2019) [M+Na]+ 189.47813 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsLactase-phlorizin hydrolase
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Transferase activity
- Specific Function
- LPH splits lactose in the small intestine.
- Gene Name
- LCT
- Uniprot ID
- P09848
- Uniprot Name
- Lactase-phlorizin hydrolase
- Molecular Weight
- 218584.77 Da
References
- 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 11, 2007 17:49 / Updated at June 12, 2020 16:52