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Identification
Name[1-(4-Fluorobenzyl)Cyclobutyl]Methyl (1s)-1-[Oxo(1h-Pyrazol-5-Ylamino)Acetyl]Pentylcarbamate
Accession NumberDB01858  (EXPT01501)
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: 444.4992
Monoisotopic: 444.217283641
Chemical FormulaC23H29FN4O4
InChI KeyQTPYRNAKLBXKNP-SFHVURJKSA-N
InChI
InChI=1S/C23H29FN4O4/c1-2-3-5-18(20(29)21(30)27-19-10-13-25-28-19)26-22(31)32-15-23(11-4-12-23)14-16-6-8-17(24)9-7-16/h6-10,13,18H,2-5,11-12,14-15H2,1H3,(H,26,31)(H2,25,27,28,30)/t18-/m0/s1
IUPAC Name
{1-[(4-fluorophenyl)methyl]cyclobutyl}methyl N-[(2S)-1-oxo-1-[(1H-pyrazol-5-yl)carbamoyl]hexan-2-yl]carbamate
SMILES
[H][C@@](CCCC)(NC(=O)OCC1(CC2=CC=C(F)C=C2)CCC1)C(=O)C(=O)NC1=CC=NN1
Pharmacology
IndicationNot Available
Structured Indications Not Available
PharmacodynamicsNot Available
Mechanism of action
TargetKindPharmacological actionActionsOrganismUniProt ID
Cathepsin KProteinunknownNot AvailableHumanP43235 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 Entries
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 Solubility0.00446 mg/mLALOGPS
logP2.92ALOGPS
logP4.71ChemAxon
logS-5ALOGPS
pKa (Strongest Acidic)11.9ChemAxon
pKa (Strongest Basic)1.86ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area113.18 Å2ChemAxon
Rotatable Bond Count12ChemAxon
Refractivity117.71 m3·mol-1ChemAxon
Polarizability46.28 Å3ChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.9944
Blood Brain Barrier+0.7145
Caco-2 permeable-0.6466
P-glycoprotein substrateSubstrate0.6789
P-glycoprotein inhibitor INon-inhibitor0.5977
P-glycoprotein inhibitor IINon-inhibitor0.8582
Renal organic cation transporterNon-inhibitor0.9174
CYP450 2C9 substrateNon-substrate0.8391
CYP450 2D6 substrateNon-substrate0.8254
CYP450 3A4 substrateNon-substrate0.5587
CYP450 1A2 substrateNon-inhibitor0.6291
CYP450 2C9 inhibitorNon-inhibitor0.5833
CYP450 2D6 inhibitorNon-inhibitor0.8585
CYP450 2C19 inhibitorNon-inhibitor0.5353
CYP450 3A4 inhibitorNon-inhibitor0.5986
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.5426
Ames testNon AMES toxic0.5544
CarcinogenicityNon-carcinogens0.847
BiodegradationNot ready biodegradable0.9964
Rat acute toxicity2.5774 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9851
hERG inhibition (predictor II)Non-inhibitor0.7451
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397 )
Spectra
Mass Spec (NIST)Not Available
SpectraNot Available
Taxonomy
DescriptionThis compound belongs to the class of chemical entities known as n-arylamides. These are organic compounds that contain a carboxamide group that is N-linked to a aryl group. They have the generic structure RC(=O)N(R')H, R = organyl group and R'= aryl group.
KingdomChemical entities
Super ClassOrganic compounds
ClassOrganic nitrogen compounds
Sub ClassOrganonitrogen compounds
Direct ParentN-arylamides
Alternative Parents
Substituents
  • N-arylamide
  • Fluorobenzene
  • Halobenzene
  • Aryl fluoride
  • Aryl halide
  • Monocyclic benzene moiety
  • Fatty acyl
  • Fatty amide
  • Benzenoid
  • Azole
  • Heteroaromatic compound
  • Carbamic acid ester
  • Pyrazole
  • Carboxamide group
  • Secondary carboxylic acid amide
  • Ketone
  • Azacycle
  • Carboxylic acid derivative
  • Organoheterocyclic compound
  • Organopnictogen compound
  • Organic oxygen compound
  • Carbonyl group
  • Hydrocarbon derivative
  • Organic oxide
  • Organooxygen compound
  • Organofluoride
  • Organohalogen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available

Targets

Kind
Protein
Organism
Human
Pharmacological action
unknown
General Function:
Proteoglycan binding
Specific Function:
Closely involved in osteoclastic bone resorption and may participate partially in the disorder of bone remodeling. Displays potent endoprotease activity against fibrinogen at acid pH. May play an important role in extracellular matrix degradation.
Gene Name:
CTSK
Uniprot ID:
P43235
Molecular Weight:
36965.82 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 ]
Comments
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Drug created on June 13, 2005 07:24 / Updated on August 17, 2016 12:23