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Identification
Name1,5-Bis(N-Benzyloxycarbonyl-L-Leucinyl)Carbohydrazide
Accession NumberDB03891  (EXPT01880)
TypeSmall Molecule
GroupsExperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
External Identifiers 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
SaltsNot Available
CategoriesNot Available
UNIINot Available
CAS numberNot Available
WeightAverage: 584.6639
Monoisotopic: 584.295847664
Chemical FormulaC29H40N6O7
InChI KeyHGDUWJVGIGLVOH-DNQXCXABSA-N
InChI
InChI=1S/C29H40N6O7/c1-19(2)15-23(30-28(39)41-17-21-11-7-5-8-12-21)25(36)32-34-27(38)35-33-26(37)24(16-20(3)4)31-29(40)42-18-22-13-9-6-10-14-22/h5-14,19-20,23-24H,15-18H2,1-4H3,(H,30,39)(H,31,40)(H,32,36)(H,33,37)(H2,34,35,38)/t23-,24-/m1/s1
IUPAC Name
benzyl N-[(1R)-1-[({[(2R)-2-{[(benzyloxy)carbonyl]amino}-4-methylpentanehydrazido]carbonyl}amino)carbamoyl]-3-methylbutyl]carbamate
SMILES
CC(C)C[C@@H](NC(=O)OCC1=CC=CC=C1)C(=O)NNC(=O)NNC(=O)[C@@H](CC(C)C)NC(=O)OCC1=CC=CC=C1
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
SNP Mediated EffectsNot Available
SNP Mediated Adverse Drug ReactionsNot Available
Interactions
Drug InteractionsNot 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
ADMET
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.8678
Blood Brain Barrier-0.5259
Caco-2 permeable-0.6355
P-glycoprotein substrateSubstrate0.6539
P-glycoprotein inhibitor IInhibitor0.5686
P-glycoprotein inhibitor IINon-inhibitor0.9783
Renal organic cation transporterNon-inhibitor0.9346
CYP450 2C9 substrateNon-substrate0.6047
CYP450 2D6 substrateNon-substrate0.7988
CYP450 3A4 substrateNon-substrate0.5315
CYP450 1A2 substrateNon-inhibitor0.7481
CYP450 2C9 inhibitorNon-inhibitor0.695
CYP450 2D6 inhibitorNon-inhibitor0.8832
CYP450 2C19 inhibitorNon-inhibitor0.5479
CYP450 3A4 inhibitorInhibitor0.6255
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.6699
Ames testNon AMES toxic0.5358
CarcinogenicityNon-carcinogens0.7004
BiodegradationNot ready biodegradable0.9632
Rat acute toxicity2.5053 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9739
hERG inhibition (predictor II)Non-inhibitor0.8425
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397 )
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
StateSolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.00406 mg/mLALOGPS
logP2.07ALOGPS
logP3.58ChemAxon
logS-5.2ALOGPS
pKa (Strongest Acidic)9.26ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count6ChemAxon
Polar Surface Area175.99 Å2ChemAxon
Rotatable Bond Count16ChemAxon
Refractivity153.29 m3·mol-1ChemAxon
Polarizability61.99 Å3ChemAxon
Number of Rings2ChemAxon
Bioavailability0ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Mass Spec (NIST)Not Available
SpectraNot Available
Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as benzyloxycarbonyls. These are organic compounds containing a carbonyl group substituted with a benzyloxyl group.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBenzyloxycarbonyls
Direct ParentBenzyloxycarbonyls
Alternative Parents
Substituents
  • Benzyloxycarbonyl
  • N-substituted-alpha-amino acid
  • Dicarboxylic acid or derivatives
  • Semicarbazide
  • Carboxylic acid hydrazide
  • Carboxamide group
  • Carboxylic acid derivative
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Carbonyl group
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic 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. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [PubMed:17139284 ]
  2. Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [PubMed:17016423 ]
  3. 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 ]
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Drug created on June 13, 2005 07:24 / Updated on August 17, 2016 12:23