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

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Identification

Generic Name
N-[(1S)-1-{1-[(1R,3E)-1-ACETYLPENT-3-EN-1-YL]-1H-1,2,3-TRIAZOL-4-YL}-1,2-DIMETHYLPROPYL]BENZAMIDE
DrugBank Accession Number
DB07878
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 368.4726
Monoisotopic: 368.22122616
Chemical Formula
C21H28N4O2
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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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

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
Affected organisms
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[C@]([H])(C(C)=O)N1N=NC(=C1)[C@](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

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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)14.91Chemaxon
pKa (Strongest Basic)0.056Chemaxon
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/MSsplash10-02t9-0396000000-0ec48841149a4e7877c1
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-014i-0039000000-ee5f48f335155a7ac82c
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-056r-3968000000-1e24d2d14b40883eb347
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0w29-3791000000-0c7e7f086fc8aea578ea
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-07cv-4593000000-37c0bb8f9628edb9e58c
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0170-5956000000-3446b4eaa95a6c1aba84
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]-188.03319
predicted
DeepCCS 1.0 (2019)
[M+H]+190.42876
predicted
DeepCCS 1.0 (2019)
[M+Na]+196.34128
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Cathepsin S
Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Thiol protease. Key protease responsible for the removal of the invariant chain from MHC class II molecules and MHC class II antigen presentation (PubMed:30612035). The bond-specificity of this proteinase is in part similar to the specificities of cathepsin L
Specific Function
collagen binding
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. [Article]

Drug created at September 15, 2010 21:26 / Updated at June 12, 2020 16:52