(5-BROMO-4-CHLORO-3-INDOLYL)-A-D-MANNOSE
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Identification
- Generic Name
- (5-BROMO-4-CHLORO-3-INDOLYL)-A-D-MANNOSE
- DrugBank Accession Number
- DB04806
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 408.629
Monoisotopic: 406.977127571 - Chemical Formula
- C14H15BrClNO6
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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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
- 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 o-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond.
- Kingdom
- Organic compounds
- Super Class
- Organic oxygen compounds
- Class
- Organooxygen compounds
- Sub Class
- Carbohydrates and carbohydrate conjugates
- Direct Parent
- O-glycosyl compounds
- Alternative Parents
- Hexoses / Indoles / Substituted pyrroles / Aryl bromides / Aryl chlorides / Oxanes / Benzenoids / Heteroaromatic compounds / Secondary alcohols / Acetals show 9 more
- Substituents
- Acetal / Alcohol / Aromatic heteropolycyclic compound / Aryl bromide / Aryl chloride / Aryl halide / Azacycle / Benzenoid / Heteroaromatic compound / Hexose monosaccharide show 19 more
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- organobromine compound, organochlorine compound, alpha-D-mannoside, indolyl carbohydrate, D-aldohexose derivative (CHEBI:75501)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- OPIFSICVWOWJMJ-HAAGFXOZSA-N
- InChI
- InChI=1S/C14H15BrClNO6/c15-5-1-2-6-9(10(5)16)7(3-17-6)22-14-13(21)12(20)11(19)8(4-18)23-14/h1-3,8,11-14,17-21H,4H2/t8-,11-,12+,13+,14+/m1/s1
- IUPAC Name
- (2R,3S,4S,5S,6R)-2-[(5-bromo-4-chloro-1H-indol-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
- SMILES
- OC[C@H]1O[C@H](OC2=CNC3=C2C(Cl)=C(Br)C=C3)[C@@H](O)[C@@H](O)[C@@H]1O
References
- General References
- Not Available
- External Links
- PDB Entries
- 1zgs / 2jdz / 2je7 / 2je9 / 2jec / 3ax4 / 3rs6 / 3sh3 / 3u4x / 4k21 … show 9 more
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 1.72 mg/mL ALOGPS logP 1.18 ALOGPS logP 0.87 Chemaxon logS -2.4 ALOGPS pKa (Strongest Acidic) 12.2 Chemaxon pKa (Strongest Basic) -3 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 6 Chemaxon Hydrogen Donor Count 5 Chemaxon Polar Surface Area 115.17 Å2 Chemaxon Rotatable Bond Count 3 Chemaxon Refractivity 83.7 m3·mol-1 Chemaxon Polarizability 33.94 Å3 Chemaxon Number of Rings 3 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.8924 Blood Brain Barrier + 0.7414 Caco-2 permeable - 0.7019 P-glycoprotein substrate Non-substrate 0.6025 P-glycoprotein inhibitor I Non-inhibitor 0.952 P-glycoprotein inhibitor II Non-inhibitor 0.9261 Renal organic cation transporter Non-inhibitor 0.8383 CYP450 2C9 substrate Non-substrate 0.8254 CYP450 2D6 substrate Non-substrate 0.7739 CYP450 3A4 substrate Non-substrate 0.5886 CYP450 1A2 substrate Inhibitor 0.644 CYP450 2C9 inhibitor Non-inhibitor 0.7731 CYP450 2D6 inhibitor Non-inhibitor 0.8342 CYP450 2C19 inhibitor Non-inhibitor 0.6787 CYP450 3A4 inhibitor Non-inhibitor 0.815 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.6543 Ames test Non AMES toxic 0.6245 Carcinogenicity Non-carcinogens 0.9575 Biodegradation Not ready biodegradable 0.9744 Rat acute toxicity 2.5265 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9204 hERG inhibition (predictor II) Non-inhibitor 0.7713
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-0bu0-9305000000-ddec41cf06d0493ffcea Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0a4i-0206900000-567fa392e42e73360a8a Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-055f-4592300000-693e4f93b20d9f2cf6f9 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-00s9-0019000000-55a97b7e2d7511843cd3 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0006-4193100000-4fe30982a7cdb3415a2e Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-002r-9445100000-a748b6ddd019482464b1 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-001l-7191100000-c17fc3718cfc6687ff17 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]- 173.11229 predictedDeepCCS 1.0 (2019) [M+H]+ 175.47029 predictedDeepCCS 1.0 (2019) [M+Na]+ 182.35536 predictedDeepCCS 1.0 (2019)
Drug created at September 11, 2007 17:49 / Updated at June 12, 2020 16:52