Identification
NameN-{[(2S,3S)-3-(ETHOXYCARBONYL)OXIRAN-2-YL]CARBONYL}-
Accession NumberDB04579
TypeSmall Molecule
GroupsExperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
External IDs Not Available
Product Ingredients Not Available
Approved Prescription ProductsNot Available
Approved Generic Prescription ProductsNot Available
Approved Over the Counter ProductsNot Available
Unapproved/Other Products Not Available
International BrandsNot Available
Brand mixturesNot Available
CategoriesNot Available
UNIINot Available
CAS numberNot Available
WeightAverage: 374.3862
Monoisotopic: 374.168915818
Chemical FormulaC16H26N2O8
InChI KeyQMPAEYUADYAXIX-XFVKVHEMSA-N
InChI
InChI=1S/C16H26N2O8/c1-5-7(3)9(15(22)23)17-13(20)10(8(4)19)18-14(21)11-12(26-11)16(24)25-6-2/h7-12,19H,5-6H2,1-4H3,(H,17,20)(H,18,21)(H,22,23)/t7-,8+,9-,10-,11-,12-/m0/s1
IUPAC Name
(2S,3S)-2-{[(2S,3R)-2-({[(2S,3S)-3-(ethoxycarbonyl)oxiran-2-yl](hydroxy)methylidene}amino)-1,3-dihydroxybutylidene]amino}-3-methylpentanoic acid
SMILES
[H][C@](C)(O)[C@]([H])(N=C(O)[C@@]1([H])O[C@]1([H])C(=O)OCC)C(O)=N[C@]([H])(C(O)=O)[C@@]([H])(C)CC
Pharmacology
IndicationNot Available
Structured Indications Not Available
PharmacodynamicsNot Available
Mechanism of action
TargetKindPharmacological actionActionsOrganismUniProt ID
Cathepsin BProteinunknownNot AvailableHumanP07858 details
Related Articles
AbsorptionNot Available
Volume of distributionNot Available
Protein bindingNot Available
MetabolismNot Available
Route of eliminationNot Available
Half lifeNot Available
ClearanceNot Available
ToxicityNot Available
Affected organismsNot Available
PathwaysNot Available
Pharmacogenomic Effects/ADRs Not Available
Interactions
Drug Interactions Not Available
Food InteractionsNot Available
References
Synthesis ReferenceNot Available
General ReferencesNot Available
External Links
ATC CodesNot Available
AHFS CodesNot Available
PDB EntriesNot Available
FDA labelNot Available
MSDSNot Available
Clinical Trials
Clinical Trials Not Available
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
StateSolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.29 mg/mLALOGPS
logP0.55ALOGPS
logP1.1ChemAxon
logS-3.1ALOGPS
pKa (Strongest Acidic)3.71ChemAxon
pKa (Strongest Basic)0.46ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count9ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area161.54 Å2ChemAxon
Rotatable Bond Count11ChemAxon
Refractivity87.42 m3·mol-1ChemAxon
Polarizability37.43 Å3ChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption-0.6237
Blood Brain Barrier-0.7958
Caco-2 permeable-0.7828
P-glycoprotein substrateSubstrate0.509
P-glycoprotein inhibitor INon-inhibitor0.5701
P-glycoprotein inhibitor IINon-inhibitor0.8364
Renal organic cation transporterNon-inhibitor0.9743
CYP450 2C9 substrateNon-substrate0.8685
CYP450 2D6 substrateNon-substrate0.8339
CYP450 3A4 substrateNon-substrate0.5753
CYP450 1A2 substrateNon-inhibitor0.9003
CYP450 2C9 inhibitorNon-inhibitor0.8954
CYP450 2D6 inhibitorNon-inhibitor0.9096
CYP450 2C19 inhibitorNon-inhibitor0.8676
CYP450 3A4 inhibitorNon-inhibitor0.8223
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9429
Ames testNon AMES toxic0.7411
CarcinogenicityNon-carcinogens0.8366
BiodegradationNot ready biodegradable0.6959
Rat acute toxicity2.3255 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9973
hERG inhibition (predictor II)Non-inhibitor0.9522
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397 )
Spectra
Mass Spec (NIST)Not Available
SpectraNot Available
Taxonomy
ClassificationNot classified

Targets

Kind
Protein
Organism
Human
Pharmacological action
unknown
General Function:
Proteoglycan binding
Specific Function:
Thiol protease which is believed to participate in intracellular degradation and turnover of proteins. Has also been implicated in tumor invasion and metastasis.
Gene Name:
CTSB
Uniprot ID:
P07858
Uniprot Name:
Cathepsin B
Molecular Weight:
37821.35 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 11, 2007 11:48 / Updated on June 11, 2017 20:56