You are using an unsupported browser. Please upgrade your browser to a newer version to get the best experience on DrugBank.
Identification
NameTERT-BUTYL 2-CYANO-2-METHYLHYDRAZINECARBOXYLATE
Accession NumberDB08594
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: 171.197
Monoisotopic: 171.100776675
Chemical FormulaC7H13N3O2
InChI KeyInChIKey=SWELYBAPJHIOQT-UHFFFAOYSA-N
InChI
InChI=1S/C7H13N3O2/c1-7(2,3)12-6(11)9-10(4)5-8/h1-4H3,(H,9,11)
IUPAC Name
N'-cyano-N'-methyl(tert-butoxy)carbohydrazide
SMILES
CN(NC(=O)OC(C)(C)C)C#N
Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as monocarboxylic acids and derivatives. These are carboxylic acids containing exactly one carboxyl groups.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassMonocarboxylic acids and derivatives
Direct ParentMonocarboxylic acids and derivatives
Alternative Parents
Substituents
  • Monocarboxylic acid or derivatives
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Pharmacology
IndicationNot Available
PharmacodynamicsNot Available
Mechanism of actionNot Available
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
ADMET
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.98
Blood Brain Barrier+0.9232
Caco-2 permeable+0.5076
P-glycoprotein substrateNon-substrate0.8457
P-glycoprotein inhibitor INon-inhibitor0.7765
P-glycoprotein inhibitor IINon-inhibitor0.8494
Renal organic cation transporterNon-inhibitor0.9522
CYP450 2C9 substrateNon-substrate0.7879
CYP450 2D6 substrateNon-substrate0.8319
CYP450 3A4 substrateNon-substrate0.53
CYP450 1A2 substrateNon-inhibitor0.7773
CYP450 2C9 inhibitorNon-inhibitor0.7816
CYP450 2D6 inhibitorNon-inhibitor0.9114
CYP450 2C19 inhibitorNon-inhibitor0.7147
CYP450 3A4 inhibitorNon-inhibitor0.8788
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.8704
Ames testNon AMES toxic0.618
CarcinogenicityCarcinogens 0.5547
BiodegradationNot ready biodegradable1.0
Rat acute toxicity3.0630 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9693
hERG inhibition (predictor II)Non-inhibitor0.9576
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 Solubility8.91 mg/mLALOGPS
logP0.46ALOGPS
logP0.49ChemAxon
logS-1.3ALOGPS
pKa (Strongest Acidic)9.76ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area65.36 Å2ChemAxon
Rotatable Bond Count3ChemAxon
Refractivity43.95 m3·mol-1ChemAxon
Polarizability17.61 Å3ChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Mass Spec (NIST)Not Available
SpectraNot Available
References
Synthesis ReferenceNot Available
General ReferencesNot Available
External Links
ATC CodesNot Available
AHFS CodesNot Available
PDB EntriesNot Available
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot 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
comments powered by Disqus
Drug created on September 15, 2010 15:33 / Updated on August 17, 2016 12:24