N-[(1S)-1-{1-[(1R,3E)-1-ACETYLPENT-3-EN-1-YL]-1H-1,2,3-TRIAZOL-4-YL}-1,2-DIMETHYLPROPYL]BENZAMIDE

Identification

Name
N-[(1S)-1-{1-[(1R,3E)-1-ACETYLPENT-3-EN-1-YL]-1H-1,2,3-TRIAZOL-4-YL}-1,2-DIMETHYLPROPYL]BENZAMIDE
Accession Number
DB07878
Description
Not Available
Type
Small Molecule
Groups
Experimental
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Structure
Thumb
Weight
Average: 368.4726
Monoisotopic: 368.22122616
Chemical Formula
C21H28N4O2
Synonyms
Not Available

Pharmacology

Indication
Not Available
Contraindications & Blackbox Warnings
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Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UCathepsin SNot 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
Affected organisms
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 benzamides. These are organic compounds containing a carboxamido substituent attached to a benzene ring.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Benzene and substituted derivatives
Sub Class
Benzoic acids and derivatives
Direct Parent
Benzamides
Alternative Parents
Benzoyl derivatives / Triazoles / Heteroaromatic compounds / Secondary carboxylic acid amides / Ketones / Azacyclic compounds / Organopnictogen compounds / Organonitrogen compounds / Organic oxides / Hydrocarbon derivatives
Substituents
1,2,3-triazole / Aromatic heteromonocyclic compound / Azacycle / Azole / Benzamide / Benzoyl / Carbonyl group / Carboxamide group / Carboxylic acid derivative / Heteroaromatic compound
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
OEHUTYXPQSSKAK-RVLLMHTFSA-N
InChI
InChI=1S/C21H28N4O2/c1-6-7-13-18(16(4)26)25-14-19(23-24-25)21(5,15(2)3)22-20(27)17-11-9-8-10-12-17/h6-12,14-15,18H,13H2,1-5H3,(H,22,27)/b7-6+/t18-,21+/m1/s1
IUPAC Name
N-[(2S)-3-methyl-2-{1-[(3R,5E)-2-oxohept-5-en-3-yl]-1H-1,2,3-triazol-4-yl}butan-2-yl]benzamide
SMILES
C\C=C\C[[email protected]]([H])(C(C)=O)N1N=NC(=C1)[[email protected]](C)(C(C)C)NC(=O)C1=CC=CC=C1

References

General References
Not Available
PubChem Compound
46937102
PubChem Substance
99444349
ChemSpider
25060219
ZINC
ZINC000016052155
PDBe Ligand
H7J
PDB Entries
2h7j / 2hxz

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 Solubility0.0125 mg/mLALOGPS
logP3.8ALOGPS
logP4.22ChemAxon
logS-4.5ALOGPS
pKa (Strongest Acidic)13.99ChemAxon
pKa (Strongest Basic)0.17ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area76.88 Å2ChemAxon
Rotatable Bond Count8ChemAxon
Refractivity118.56 m3·mol-1ChemAxon
Polarizability41.17 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+0.9648
Caco-2 permeable-0.522
P-glycoprotein substrateNon-substrate0.5861
P-glycoprotein inhibitor INon-inhibitor0.5316
P-glycoprotein inhibitor IINon-inhibitor0.7238
Renal organic cation transporterNon-inhibitor0.8425
CYP450 2C9 substrateNon-substrate0.6776
CYP450 2D6 substrateNon-substrate0.8357
CYP450 3A4 substrateSubstrate0.5567
CYP450 1A2 substrateNon-inhibitor0.8552
CYP450 2C9 inhibitorNon-inhibitor0.6139
CYP450 2D6 inhibitorNon-inhibitor0.8947
CYP450 2C19 inhibitorNon-inhibitor0.5
CYP450 3A4 inhibitorNon-inhibitor0.5927
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.5079
Ames testNon AMES toxic0.637
CarcinogenicityNon-carcinogens0.7563
BiodegradationNot ready biodegradable0.9629
Rat acute toxicity2.5902 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9518
hERG inhibition (predictor II)Non-inhibitor0.9314
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/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

Targets

Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Proteoglycan binding
Specific Function
Thiol protease. Key protease responsible for the removal of the invariant chain from MHC class II molecules. The bond-specificity of this proteinase is in part similar to the specificities of cathe...
Gene Name
CTSS
Uniprot ID
P25774
Uniprot Name
Cathepsin S
Molecular Weight
37495.49 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 15:26 / Updated on June 12, 2020 10:52

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