N,N'-[biphenyl-4,4'-diyldi(2R)propane-2,1-diyl]dimethanesulfonamide
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Identification
- Generic Name
- N,N'-[biphenyl-4,4'-diyldi(2R)propane-2,1-diyl]dimethanesulfonamide
- DrugBank Accession Number
- DB07455
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 424.577
Monoisotopic: 424.149048774 - Chemical Formula
- C20H28N2O4S2
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UGlutamate receptor 2 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 biphenyls and derivatives. These are organic compounds containing to benzene rings linked together by a C-C bond.
- Kingdom
- Organic compounds
- Super Class
- Benzenoids
- Class
- Benzene and substituted derivatives
- Sub Class
- Biphenyls and derivatives
- Direct Parent
- Biphenyls and derivatives
- Alternative Parents
- Monocyclic monoterpenoids / Aromatic monoterpenoids / Organosulfonamides / Organic sulfonamides / Aminosulfonyl compounds / Organopnictogen compounds / Organonitrogen compounds / Organic oxides / Hydrocarbon derivatives
- Substituents
- Aminosulfonyl compound / Aromatic homomonocyclic compound / Aromatic monoterpenoid / Biphenyl / Hydrocarbon derivative / Monocyclic monoterpenoid / Monoterpenoid / Organic nitrogen compound / Organic oxide / Organic oxygen compound
- Molecular Framework
- Aromatic homomonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- ZESUARCHWPARIF-HOTGVXAUSA-N
- InChI
- InChI=1S/C20H28N2O4S2/c1-15(13-21-27(3,23)24)17-5-9-19(10-6-17)20-11-7-18(8-12-20)16(2)14-22-28(4,25)26/h5-12,15-16,21-22H,13-14H2,1-4H3/t15-,16-/m0/s1
- IUPAC Name
- N-[(2R)-2-{4'-[(2R)-1-methanesulfonamidopropan-2-yl]-[1,1'-biphenyl]-4-yl}propyl]methanesulfonamide
- SMILES
- [H][C@](C)(CNS(C)(=O)=O)C1=CC=C(C=C1)C1=CC=C(C=C1)[C@@]([H])(C)CNS(C)(=O)=O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 22489160
- PubChem Substance
- 99443926
- ChemSpider
- 25060294
- ZINC
- ZINC000024962151
- PDBe Ligand
- BHY
- PDB Entries
- 3bbr
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 0.0021 mg/mL ALOGPS logP 2.46 ALOGPS logP 1.81 Chemaxon logS -5.3 ALOGPS pKa (Strongest Acidic) 10.95 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 92.34 Å2 Chemaxon Rotatable Bond Count 7 Chemaxon Refractivity 112.68 m3·mol-1 Chemaxon Polarizability 45.99 Å3 Chemaxon Number of Rings 2 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 + 1.0 Blood Brain Barrier + 0.9258 Caco-2 permeable - 0.6559 P-glycoprotein substrate Non-substrate 0.6568 P-glycoprotein inhibitor I Non-inhibitor 0.826 P-glycoprotein inhibitor II Non-inhibitor 0.7116 Renal organic cation transporter Non-inhibitor 0.8621 CYP450 2C9 substrate Non-substrate 0.7489 CYP450 2D6 substrate Non-substrate 0.8207 CYP450 3A4 substrate Non-substrate 0.5992 CYP450 1A2 substrate Non-inhibitor 0.6537 CYP450 2C9 inhibitor Non-inhibitor 0.669 CYP450 2D6 inhibitor Non-inhibitor 0.8804 CYP450 2C19 inhibitor Non-inhibitor 0.5171 CYP450 3A4 inhibitor Non-inhibitor 0.7837 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.6072 Ames test Non AMES toxic 0.7318 Carcinogenicity Non-carcinogens 0.5382 Biodegradation Not ready biodegradable 1.0 Rat acute toxicity 2.4297 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.8891 hERG inhibition (predictor II) Non-inhibitor 0.7802
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-0a4i-1659100000-a165749406339095046e Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-004i-1057900000-0957934aa5dbbdc977b1 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-00di-0000900000-d7a5cb6445b31bf9c7ec Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0a5i-1190000000-7f7074ebef7953b332a6 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-00vi-6119400000-63d057231248a0666ba9 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-05fr-1090000000-64244d99718e5221c8bd Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-004i-9152100000-5693b9897d74670715d8 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]- 198.85118 predictedDeepCCS 1.0 (2019) [M+H]+ 201.24675 predictedDeepCCS 1.0 (2019) [M+Na]+ 208.25304 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsGlutamate receptor 2
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Ionotropic glutamate receptor activity
- Specific Function
- Receptor for glutamate that functions as ligand-gated ion channel in the central nervous system and plays an important role in excitatory synaptic transmission. L-glutamate acts as an excitatory ne...
- Gene Name
- GRIA2
- Uniprot ID
- P42262
- Uniprot Name
- Glutamate receptor 2
- Molecular Weight
- 98820.32 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 15, 2010 21:21 / Updated at June 12, 2020 16:52