NAV

N1-CYCLOPENTYL-N2-(THIAZOL-2-YL)OXALAMIDE

Identification

Generic Name
N1-CYCLOPENTYL-N2-(THIAZOL-2-YL)OXALAMIDE
DrugBank Accession Number
DB07591
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 239.294
Monoisotopic: 239.072847365
Chemical Formula
C10H13N3O2S
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UMethionine aminopeptidaseNot AvailableEscherichia coli (strain K12)
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 alpha amino acid amides. These are amide derivatives of alpha amino acids.
Kingdom
Organic compounds
Super Class
Organic acids and derivatives
Class
Carboxylic acids and derivatives
Sub Class
Amino acids, peptides, and analogues
Direct Parent
Alpha amino acid amides
Alternative Parents
N-arylamides / Thiazoles / Heteroaromatic compounds / Secondary carboxylic acid amides / Azacyclic compounds / Organopnictogen compounds / Organic oxides / Hydrocarbon derivatives / Carbonyl compounds
Substituents
Alpha-amino acid amide / Aromatic heteromonocyclic compound / Azacycle / Azole / Carbonyl group / Carboxamide group / Heteroaromatic compound / Hydrocarbon derivative / N-arylamide / Organic nitrogen compound
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
1,3-thiazole (CHEBI:41719)
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
BJHPYHUDDCVBNG-UHFFFAOYSA-N
InChI
InChI=1S/C10H13N3O2S/c14-8(12-7-3-1-2-4-7)9(15)13-10-11-5-6-16-10/h5-7H,1-4H2,(H,12,14)(H,11,13,15)
IUPAC Name
N'-cyclopentyl-N-(1,3-thiazol-2-yl)ethanediamide
SMILES
O=C(NC1CCCC1)C(=O)NC1=NC=CS1

References

General References
Not Available
PubChem Compound
2255489
PubChem Substance
99444062
ChemSpider
1687578
ChEMBL
CHEMBL1092824
ZINC
ZINC000002912211
PDBe Ligand
CT0
PDB Entries
2evo

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 Solubility0.288 mg/mLALOGPS
logP1.35ALOGPS
logP1.29Chemaxon
logS-2.9ALOGPS
pKa (Strongest Acidic)7.14Chemaxon
pKa (Strongest Basic)-0.16Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count3Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area71.09 Å2Chemaxon
Rotatable Bond Count3Chemaxon
Refractivity60.53 m3·mol-1Chemaxon
Polarizability24.36 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.6732
Blood Brain Barrier+0.9622
Caco-2 permeable-0.6162
P-glycoprotein substrateNon-substrate0.5604
P-glycoprotein inhibitor INon-inhibitor0.863
P-glycoprotein inhibitor IINon-inhibitor0.9817
Renal organic cation transporterNon-inhibitor0.9241
CYP450 2C9 substrateNon-substrate0.8366
CYP450 2D6 substrateNon-substrate0.8169
CYP450 3A4 substrateNon-substrate0.7192
CYP450 1A2 substrateInhibitor0.5183
CYP450 2C9 inhibitorNon-inhibitor0.5604
CYP450 2D6 inhibitorNon-inhibitor0.9194
CYP450 2C19 inhibitorNon-inhibitor0.635
CYP450 3A4 inhibitorNon-inhibitor0.6723
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.5
Ames testNon AMES toxic0.6519
CarcinogenicityNon-carcinogens0.9475
BiodegradationNot ready biodegradable0.5413
Rat acute toxicity2.2191 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9781
hERG inhibition (predictor II)Non-inhibitor0.8552
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-MSsplash10-05ox-9310000000-7edc12a55f07f80039f4
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-0590000000-9a350e87561a5891cf61
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0fxx-7950000000-5c34ba45b5eaf6fc9274
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-9100000000-a6b0c79192950621349a
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-9100000000-773f5a7e336f03778589
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0udi-9700000000-ca08a49411dbcd70757c
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4l-9000000000-8a0c41c00652faafe413
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]-152.87492
predicted
DeepCCS 1.0 (2019)
[M+H]+155.23294
predicted
DeepCCS 1.0 (2019)
[M+Na]+162.00294
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Methionine aminopeptidase
Kind
Protein
Organism
Escherichia coli (strain K12)
Pharmacological action
Unknown
General Function
Metalloaminopeptidase activity
Specific Function
Removes the N-terminal methionine from nascent proteins. The N-terminal methionine is often cleaved when the second residue in the primary sequence is small and uncharged (Met-Ala-, Cys, Gly, Pro, ...
Gene Name
map
Uniprot ID
P0AE18
Uniprot Name
Methionine aminopeptidase
Molecular Weight
29330.585 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