Identification
- Generic Name
- TERT-BUTYL 2-CYANO-2-METHYLHYDRAZINECARBOXYLATE
- DrugBank Accession Number
- DB08594
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for TERT-BUTYL 2-CYANO-2-METHYLHYDRAZINECARBOXYLATE (DB08594)
- Weight
- Average: 171.197
Monoisotopic: 171.100776675 - Chemical Formula
- C7H13N3O2
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
Reduce drug development failure ratesBuild, train, & validate machine-learning modelswith evidence-based and structured datasets.Build, train, & validate predictive machine-learning models with structured datasets.- Contraindications & Blackbox Warnings
Prevent Adverse Drug Events TodayTap into our Clinical API for life-saving information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events with our Clinical API- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UCathepsin K Not Available Humans - Absorption
Not Available
- Volume of distribution
Not Available
- Protein binding
Not Available
- Metabolism
- Not Available
- Route of elimination
Not Available
- Half-life
Not Available
- Clearance
Not Available
- Adverse Effects
Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!Improve decision support & research outcomes with our structured adverse effects data.- Toxicity
Not Available
- Pathways
- Not Available
- Pharmacogenomic Effects/ADRs
- Not Available
Interactions
- Drug Interactions
- This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.Not Available
- Food Interactions
- Not Available
Categories
- Drug Categories
- Not Available
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as organic carbonic acids and derivatives. These are compounds comprising the organic carbonic acid or a derivative thereof.
- Kingdom
- Organic compounds
- Super Class
- Organic acids and derivatives
- Class
- Organic carbonic acids and derivatives
- Sub Class
- Not Available
- Direct Parent
- Organic carbonic acids and derivatives
- Alternative Parents
- Organopnictogen compounds / Organonitrogen compounds / Organic oxides / Hydrocarbon derivatives / Carbonyl compounds
- Substituents
- Aliphatic acyclic compound / Carbonic acid derivative / Carbonyl group / Hydrocarbon derivative / Organic nitrogen compound / Organic oxide / Organic oxygen compound / Organonitrogen compound / Organooxygen compound / Organopnictogen compound
- Molecular Framework
- Aliphatic acyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- 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
References
- General References
- Not Available
- External Links
- PubChem Compound
- 5289428
- PubChem Substance
- 99445065
- ChemSpider
- 4451404
- ZINC
- ZINC000033821524
- PDBe Ligand
- T2M
- PDB Entries
- 1yk8
Clinical Trials
Pharmacoeconomics
- Manufacturers
- Not Available
- Packagers
- Not Available
- Dosage Forms
- Not Available
- Prices
- Not Available
- Patents
- Not Available
Properties
- State
- Solid
- Experimental Properties
- Not Available
- Predicted Properties
Property Value Source Water Solubility 8.91 mg/mL ALOGPS logP 0.46 ALOGPS logP 0.49 Chemaxon logS -1.3 ALOGPS pKa (Strongest Acidic) 10.84 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 65.36 Å2 Chemaxon Rotatable Bond Count 3 Chemaxon Refractivity 43.95 m3·mol-1 Chemaxon Polarizability 17.61 Å3 Chemaxon Number of Rings 0 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.98 Blood Brain Barrier + 0.9232 Caco-2 permeable + 0.5076 P-glycoprotein substrate Non-substrate 0.8457 P-glycoprotein inhibitor I Non-inhibitor 0.7765 P-glycoprotein inhibitor II Non-inhibitor 0.8494 Renal organic cation transporter Non-inhibitor 0.9522 CYP450 2C9 substrate Non-substrate 0.7879 CYP450 2D6 substrate Non-substrate 0.8319 CYP450 3A4 substrate Non-substrate 0.53 CYP450 1A2 substrate Non-inhibitor 0.7773 CYP450 2C9 inhibitor Non-inhibitor 0.7816 CYP450 2D6 inhibitor Non-inhibitor 0.9114 CYP450 2C19 inhibitor Non-inhibitor 0.7147 CYP450 3A4 inhibitor Non-inhibitor 0.8788 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.8704 Ames test Non AMES toxic 0.618 Carcinogenicity Carcinogens 0.5547 Biodegradation Not ready biodegradable 1.0 Rat acute toxicity 3.0630 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9693 hERG inhibition (predictor II) Non-inhibitor 0.9576
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS Not Available Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS Not Available
Targets
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- Kind
- Protein
- Organism
- Humans
- 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 i...
- Gene Name
- CTSK
- Uniprot ID
- P43235
- Uniprot Name
- Cathepsin K
- Molecular Weight
- 36965.82 Da
References
- 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. [Article]
Drug created at September 15, 2010 21:33 / Updated at June 12, 2020 16:52