Identification
NameN,N'-[biphenyl-4,4'-diyldi(2R)propane-2,1-diyl]dimethanesulfonamide
Accession NumberDB07455
TypeSmall Molecule
GroupsExperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
External IDs Not Available
Product Ingredients Not Available
Approved Prescription ProductsNot Available
Approved Generic Prescription ProductsNot Available
Approved Over the Counter ProductsNot Available
Unapproved/Other Products Not Available
International BrandsNot Available
Brand mixturesNot Available
CategoriesNot Available
UNIINot Available
CAS numberNot Available
WeightAverage: 424.577
Monoisotopic: 424.149048774
Chemical FormulaC20H28N2O4S2
InChI KeyZESUARCHWPARIF-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-{4-[(2R)-1-methanesulfonamidopropan-2-yl]phenyl}phenyl)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
Pharmacology
IndicationNot Available
Structured Indications Not Available
PharmacodynamicsNot Available
Mechanism of action
TargetKindPharmacological actionActionsOrganismUniProt ID
Glutamate receptor 2ProteinunknownNot AvailableHumanP42262 details
Related Articles
AbsorptionNot Available
Volume of distributionNot Available
Protein bindingNot Available
MetabolismNot Available
Route of eliminationNot Available
Half lifeNot Available
ClearanceNot Available
ToxicityNot Available
Affected organismsNot Available
PathwaysNot Available
Pharmacogenomic Effects/ADRs Not Available
Interactions
Drug Interactions Not Available
Food InteractionsNot Available
References
Synthesis ReferenceNot Available
General ReferencesNot Available
External Links
ATC CodesNot Available
AHFS CodesNot Available
PDB EntriesNot Available
FDA labelNot Available
MSDSNot Available
Clinical Trials
Clinical Trials Not Available
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
StateSolid
Experimental PropertiesNot 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
SpectraNot Available
Taxonomy
DescriptionThis compound belongs to the class of chemical entities known as biphenyls and derivatives. These are organic compounds containing to benzene rings linked together by a C-C bond.
KingdomChemical entities
Super ClassOrganic compounds
ClassBenzenoids
Sub ClassBenzene and substituted derivatives
Direct ParentBiphenyls and derivatives
Alternative ParentsMonocyclic monoterpenoids / Aromatic monoterpenoids / Organosulfonamides / Organic sulfonamides / Aminosulfonyl compounds / Organopnictogen compounds / Organonitrogen compounds / Organic oxides / Hydrocarbon derivatives
SubstituentsBiphenyl / P-cymene / Aromatic monoterpenoid / Monocyclic monoterpenoid / Monoterpenoid / Organic sulfonic acid amide / Organosulfonic acid amide / Organosulfonic acid or derivatives / Organic sulfonic acid or derivatives / Sulfonyl
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available

Targets

Kind
Protein
Organism
Human
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 neurotransmitter at many synapses in the central nervous system. Binding of the excitatory neurotransmitter L-glutamate induces a conformation change, leading to the opening of the cation channel, and t...
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. [PubMed:10592235 ]
Drug created on September 15, 2010 15:21 / Updated on June 11, 2017 21:08