NAV

N-({(3R,4R)-4-[(benzyloxy)methyl]pyrrolidin-3-yl}methyl)-N-(2-methylpropyl)benzenesulfonamide

Identification

Generic Name
N-({(3R,4R)-4-[(benzyloxy)methyl]pyrrolidin-3-yl}methyl)-N-(2-methylpropyl)benzenesulfonamide
DrugBank Accession Number
DB07505
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 416.577
Monoisotopic: 416.21336359
Chemical Formula
C23H32N2O3S
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UGag-Pol polyproteinNot 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
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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 benzenesulfonamides. These are organic compounds containing a sulfonamide group that is S-linked to a benzene ring.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Benzene and substituted derivatives
Sub Class
Benzenesulfonamides
Direct Parent
Benzenesulfonamides
Alternative Parents
Benzylethers / Benzenesulfonyl compounds / Organosulfonamides / Pyrrolidines / Aminosulfonyl compounds / Dialkylamines / Dialkyl ethers / Azacyclic compounds / Organopnictogen compounds / Organic oxides
show 1 more
Substituents
Amine / Aminosulfonyl compound / Aromatic heteromonocyclic compound / Azacycle / Benzenesulfonamide / Benzenesulfonyl group / Benzylether / Dialkyl ether / Ether / Hydrocarbon derivative
show 15 more
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
DGURGFSAQIBQCO-FGZHOGPDSA-N
InChI
InChI=1S/C23H32N2O3S/c1-19(2)15-25(29(26,27)23-11-7-4-8-12-23)16-21-13-24-14-22(21)18-28-17-20-9-5-3-6-10-20/h3-12,19,21-22,24H,13-18H2,1-2H3/t21-,22-/m1/s1
IUPAC Name
N-{[(3R,4R)-4-[(benzyloxy)methyl]pyrrolidin-3-yl]methyl}-N-(2-methylpropyl)benzenesulfonamide
SMILES
[H][C@]1(COCC2=CC=CC=C2)CNC[C@]1([H])CN(CC(C)C)S(=O)(=O)C1=CC=CC=C1

References

General References
Not Available
PubChem Compound
25113136
PubChem Substance
99443976
ChemSpider
25060884
ZINC
ZINC000053683066
PDBe Ligand
BZN
PDB Entries
3bhe

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 Solubility0.00161 mg/mLALOGPS
logP2.81ALOGPS
logP3.31Chemaxon
logS-5.4ALOGPS
pKa (Strongest Basic)11.06Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count4Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area58.64 Å2Chemaxon
Rotatable Bond Count9Chemaxon
Refractivity117.69 m3·mol-1Chemaxon
Polarizability46.01 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleYesChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+1.0
Blood Brain Barrier+0.8892
Caco-2 permeable-0.6276
P-glycoprotein substrateNon-substrate0.5911
P-glycoprotein inhibitor IInhibitor0.5777
P-glycoprotein inhibitor IIInhibitor0.6957
Renal organic cation transporterNon-inhibitor0.7027
CYP450 2C9 substrateNon-substrate0.6512
CYP450 2D6 substrateNon-substrate0.7662
CYP450 3A4 substrateNon-substrate0.5321
CYP450 1A2 substrateNon-inhibitor0.6436
CYP450 2C9 inhibitorNon-inhibitor0.5231
CYP450 2D6 inhibitorNon-inhibitor0.7554
CYP450 2C19 inhibitorNon-inhibitor0.5318
CYP450 3A4 inhibitorInhibitor0.6879
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.5617
Ames testNon AMES toxic0.6622
CarcinogenicityNon-carcinogens0.7198
BiodegradationNot ready biodegradable0.993
Rat acute toxicity2.5996 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.8916
hERG inhibition (predictor II)Non-inhibitor0.5594
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 MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-004i-0491000000-27fbb04184c25fcde110
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4i-0049400000-9caa69b29327ee2b7456
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-00kf-2791100000-e4e0be377f3d44d3c80b
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-014l-3967300000-79de934e93b6c10d9aef
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-01ox-3900000000-f6636a3574450bfac0be
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-002f-9520100000-79aaa4fc1f9b7d7b668f
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]-196.90747
predicted
DeepCCS 1.0 (2019)
[M+H]+199.26549
predicted
DeepCCS 1.0 (2019)
[M+Na]+205.35863
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Gag-Pol polyprotein
Kind
Protein
Organism
Not Available
Pharmacological action
Unknown
General Function
Zinc ion binding
Specific Function
Gag-Pol polyprotein and Gag polyprotein may regulate their own translation, by the binding genomic RNA in the 5'-UTR. At low concentration, Gag-Pol and Gag would promote translation, whereas at hig...
Gene Name
gag-pol
Uniprot ID
P03367
Uniprot Name
Gag-Pol polyprotein
Molecular Weight
163278.36 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 21:23 / Updated at June 12, 2020 16:52