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Identification
Name(1R)-2-METHYL-1-(PHENYLMETHYL)PROPYL[(1S)-1-FORMYLPENTYL]CARBAMATE
Accession NumberDB07592
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: 305.4119
Monoisotopic: 305.199093735
Chemical FormulaC18H27NO3
InChI KeyZLZXUNHJWVLGTE-DLBZAZTESA-N
InChI
InChI=1S/C18H27NO3/c1-4-5-11-16(13-20)19-18(21)22-17(14(2)3)12-15-9-7-6-8-10-15/h6-10,13-14,16-17H,4-5,11-12H2,1-3H3,(H,19,21)/t16-,17+/m0/s1
IUPAC Name
(2R)-3-methyl-1-phenylbutan-2-yl N-[(2S)-1-oxohexan-2-yl]carbamate
SMILES
[H][C@@](CCCC)(NC(=O)O[C@]([H])(CC1=CC=CC=C1)C(C)C)C=O
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 EntriesNot Available
FDA labelNot Available
MSDSNot Available
ADMET
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+1.0
Blood Brain Barrier+0.9596
Caco-2 permeable+0.5965
P-glycoprotein substrateNon-substrate0.5597
P-glycoprotein inhibitor INon-inhibitor0.5504
P-glycoprotein inhibitor IINon-inhibitor0.763
Renal organic cation transporterNon-inhibitor0.9176
CYP450 2C9 substrateNon-substrate0.7593
CYP450 2D6 substrateNon-substrate0.7677
CYP450 3A4 substrateSubstrate0.5354
CYP450 1A2 substrateInhibitor0.5797
CYP450 2C9 inhibitorNon-inhibitor0.764
CYP450 2D6 inhibitorNon-inhibitor0.8863
CYP450 2C19 inhibitorInhibitor0.562
CYP450 3A4 inhibitorNon-inhibitor0.8051
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.7562
Ames testNon AMES toxic0.8349
CarcinogenicityNon-carcinogens0.8448
BiodegradationNot ready biodegradable0.7995
Rat acute toxicity2.3964 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9511
hERG inhibition (predictor II)Non-inhibitor0.9291
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 Solubility0.00958 mg/mLALOGPS
logP3.7ALOGPS
logP4.43ChemAxon
logS-4.5ALOGPS
pKa (Strongest Acidic)14.01ChemAxon
pKa (Strongest Basic)-7.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area55.4 Å2ChemAxon
Rotatable Bond Count10ChemAxon
Refractivity87.15 m3·mol-1ChemAxon
Polarizability34.78 Å3ChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
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 benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassNot Available
Direct ParentBenzene and substituted derivatives
Alternative Parents
Substituents
  • Monocyclic benzene moiety
  • Monocarboxylic acid or derivatives
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Carbonyl group
  • Aldehyde
  • 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. 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 September 15, 2010 15:23 / Updated on August 17, 2016 12:24