N-(1-benzylpiperidin-4-yl)-4-sulfanylbutanamide

Identification

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Name
N-(1-benzylpiperidin-4-yl)-4-sulfanylbutanamide
Accession Number
DB07734
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
Categories
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 292.44
Monoisotopic: 292.16093409
Chemical Formula
C16H24N2OS
InChI Key
XNIXPLIQGKQSIE-UHFFFAOYSA-N
InChI
InChI=1S/C16H24N2OS/c19-16(7-4-12-20)17-15-8-10-18(11-9-15)13-14-5-2-1-3-6-14/h1-3,5-6,15,20H,4,7-13H2,(H,17,19)
IUPAC Name
N-(1-benzylpiperidin-4-yl)-4-sulfanylbutanamide
SMILES
SCCCC(=O)NC1CCN(CC2=CC=CC=C2)CC1

Pharmacology

Indication
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UBeta-secretase 1Not 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
Toxicity
Not Available
Affected organisms
Not Available
Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
PubChem Compound
25134249
PubChem Substance
99444205
ChemSpider
25056948
HET
F1H
PDB Entries
2zjh

Clinical Trials

Clinical Trials
Not Available

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 Solubility0.0539 mg/mLALOGPS
logP2.41ALOGPS
logP1.73ChemAxon
logS-3.7ALOGPS
pKa (Strongest Acidic)10.21ChemAxon
pKa (Strongest Basic)8.62ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area32.34 Å2ChemAxon
Rotatable Bond Count6ChemAxon
Refractivity86.61 m3·mol-1ChemAxon
Polarizability34.37 Å3ChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.9653
Blood Brain Barrier+0.9424
Caco-2 permeable-0.5308
P-glycoprotein substrateSubstrate0.6222
P-glycoprotein inhibitor IInhibitor0.6697
P-glycoprotein inhibitor IINon-inhibitor0.7053
Renal organic cation transporterInhibitor0.5274
CYP450 2C9 substrateNon-substrate0.8112
CYP450 2D6 substrateNon-substrate0.5585
CYP450 3A4 substrateNon-substrate0.5676
CYP450 1A2 substrateNon-inhibitor0.7992
CYP450 2C9 inhibitorNon-inhibitor0.9276
CYP450 2D6 inhibitorInhibitor0.6158
CYP450 2C19 inhibitorNon-inhibitor0.691
CYP450 3A4 inhibitorNon-inhibitor0.7423
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.6939
Ames testNon AMES toxic0.7944
CarcinogenicityNon-carcinogens0.9142
BiodegradationNot ready biodegradable0.9042
Rat acute toxicity2.3581 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.8791
hERG inhibition (predictor II)Inhibitor0.8571
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-MSNot Available
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Taxonomy

Description
This compound belongs to the class of organic compounds known as n-benzylpiperidines. These are heterocyclic Compounds containing a piperidine ring conjugated to a benzyl group through one nitrogen ring atom.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Piperidines
Sub Class
Benzylpiperidines
Direct Parent
N-benzylpiperidines
Alternative Parents
Phenylmethylamines / Benzylamines / Aralkylamines / N-acyl amines / Trialkylamines / Secondary carboxylic acid amides / Amino acids and derivatives / Azacyclic compounds / Alkylthiols / Organopnictogen compounds
show 3 more
Substituents
N-benzylpiperidine / Benzylamine / Phenylmethylamine / Aralkylamine / Monocyclic benzene moiety / Fatty amide / N-acyl-amine / Fatty acyl / Benzenoid / Amino acid or derivatives
show 18 more
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
Not Available

Targets

Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Peptidase activity
Specific Function
Responsible for the proteolytic processing of the amyloid precursor protein (APP). Cleaves at the N-terminus of the A-beta peptide sequence, between residues 671 and 672 of APP, leads to the genera...
Gene Name
BACE1
Uniprot ID
P56817
Uniprot Name
Beta-secretase 1
Molecular Weight
55710.28 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 15:25 / Updated on June 04, 2019 06:46