NAV

N,N'-[biphenyl-4,4'-diyldi(2R)propane-2,1-diyl]dimethanesulfonamide

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
3D
Similar Structures
Weight
Average: 424.577
Monoisotopic: 424.149048774
Chemical Formula
C20H28N2O4S2
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UGlutamate receptor 2Not 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 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
PubChem Compound
22489160
PubChem Substance
99443926
ChemSpider
25060294
ZINC
ZINC000024962151
PDBe Ligand
BHY
PDB Entries
3bbr

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 Solubility0.0021 mg/mLALOGPS
logP2.46ALOGPS
logP1.81Chemaxon
logS-5.3ALOGPS
pKa (Strongest Acidic)10.95Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count4Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area92.34 Å2Chemaxon
Rotatable Bond Count7Chemaxon
Refractivity112.68 m3·mol-1Chemaxon
Polarizability45.99 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+1.0
Blood Brain Barrier+0.9258
Caco-2 permeable-0.6559
P-glycoprotein substrateNon-substrate0.6568
P-glycoprotein inhibitor INon-inhibitor0.826
P-glycoprotein inhibitor IINon-inhibitor0.7116
Renal organic cation transporterNon-inhibitor0.8621
CYP450 2C9 substrateNon-substrate0.7489
CYP450 2D6 substrateNon-substrate0.8207
CYP450 3A4 substrateNon-substrate0.5992
CYP450 1A2 substrateNon-inhibitor0.6537
CYP450 2C9 inhibitorNon-inhibitor0.669
CYP450 2D6 inhibitorNon-inhibitor0.8804
CYP450 2C19 inhibitorNon-inhibitor0.5171
CYP450 3A4 inhibitorNon-inhibitor0.7837
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.6072
Ames testNon AMES toxic0.7318
CarcinogenicityNon-carcinogens0.5382
BiodegradationNot ready biodegradable1.0
Rat acute toxicity2.4297 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.8891
hERG inhibition (predictor II)Non-inhibitor0.7802
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 GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-0a4i-1659100000-a165749406339095046e
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-004i-1057900000-0957934aa5dbbdc977b1
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-00di-0000900000-d7a5cb6445b31bf9c7ec
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a5i-1190000000-7f7074ebef7953b332a6
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-00vi-6119400000-63d057231248a0666ba9
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-05fr-1090000000-64244d99718e5221c8bd
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-9152100000-5693b9897d74670715d8
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]-198.85118
predicted
DeepCCS 1.0 (2019)
[M+H]+201.24675
predicted
DeepCCS 1.0 (2019)
[M+Na]+208.25304
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Glutamate 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
  1. 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