Cyanamide
Identification
- Generic Name
- Cyanamide
- DrugBank Accession Number
- DB02679
- Background
A cyanide compound which has been used as a fertilizer, defoliant and in many manufacturing processes. It often occurs as the calcium salt, sometimes also referred to as cyanamide. The citrated calcium salt is used in the treatment of alcoholism. [PubChem]
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for Cyanamide (DB02679)
- Weight
- Average: 42.04
Monoisotopic: 42.021798074 - Chemical Formula
- CH2N2
- Synonyms
- Cyanamide
Pharmacology
- Indication
Not Available
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Not Available
- Mechanism of action
Target Actions Organism UCarbonic anhydrase 2 Not Available Humans 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
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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
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as monoalkylamines. These are organic compounds containing an primary aliphatic amine group.
- Kingdom
- Organic compounds
- Super Class
- Organic nitrogen compounds
- Class
- Organonitrogen compounds
- Sub Class
- Amines
- Direct Parent
- Monoalkylamines
- Alternative Parents
- Organopnictogen compounds / Hydrocarbon derivatives
- Substituents
- Aliphatic acyclic compound / Hydrocarbon derivative / Organopnictogen compound / Primary aliphatic amine
- Molecular Framework
- Aliphatic acyclic compounds
- External Descriptors
- one-carbon compound, nitrile (CHEBI:16698) / Pesticides (C01566) / a small molecule (CPD-657)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- 21CP7826LC
- CAS number
- 420-04-2
- InChI Key
- XZMCDFZZKTWFGF-UHFFFAOYSA-N
- InChI
- InChI=1S/CH2N2/c2-1-3/h2H2
- IUPAC Name
- aminoformonitrile
- SMILES
- NC#N
References
- Synthesis Reference
Joachim Ebeling, "Process for the preparation of calcium cyanamide." U.S. Patent US4849197, issued July, 1931.
US4849197- General References
- Not Available
- External Links
- PDB Entries
- 1f2w / 6dka
Clinical Trials
Pharmacoeconomics
- Manufacturers
- Not Available
- Packagers
- Not Available
- Dosage Forms
- Not Available
- Prices
- Not Available
- Patents
- Not Available
Properties
- State
- Solid
- Experimental Properties
Property Value Source melting point (°C) 44 °C PhysProp boiling point (°C) 83 °C at 5.00E-01 mm Hg PhysProp water solubility 5E+005 mg/L (at 25 °C) SHIU,WY ET AL. (1990) logP -0.82 TOMLIN,C (1994) pKa 1.03 (at 25 °C) FORGIONE,PS (1987) - Predicted Properties
Property Value Source Water Solubility 27.4 mg/mL ALOGPS logP -0.86 ALOGPS logP -0.64 ChemAxon logS -0.19 ALOGPS pKa (Strongest Acidic) 10.87 ChemAxon Physiological Charge 0 ChemAxon Hydrogen Acceptor Count 2 ChemAxon Hydrogen Donor Count 1 ChemAxon Polar Surface Area 49.81 Å2 ChemAxon Rotatable Bond Count 0 ChemAxon Refractivity 10.88 m3·mol-1 ChemAxon Polarizability 3.68 Å3 ChemAxon Number of Rings 0 ChemAxon Bioavailability 1 ChemAxon Rule of Five Yes ChemAxon Ghose Filter No ChemAxon Veber's Rule No ChemAxon MDDR-like Rule No ChemAxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.9191 Blood Brain Barrier + 0.9102 Caco-2 permeable + 0.5777 P-glycoprotein substrate Non-substrate 0.8947 P-glycoprotein inhibitor I Non-inhibitor 0.9851 P-glycoprotein inhibitor II Non-inhibitor 0.9805 Renal organic cation transporter Non-inhibitor 0.8922 CYP450 2C9 substrate Non-substrate 0.8712 CYP450 2D6 substrate Non-substrate 0.8051 CYP450 3A4 substrate Non-substrate 0.8581 CYP450 1A2 substrate Non-inhibitor 0.9431 CYP450 2C9 inhibitor Non-inhibitor 0.8919 CYP450 2D6 inhibitor Non-inhibitor 0.9802 CYP450 2C19 inhibitor Non-inhibitor 0.9602 CYP450 3A4 inhibitor Non-inhibitor 0.8841 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.8885 Ames test Non AMES toxic 0.9315 Carcinogenicity Carcinogens 0.5204 Biodegradation Ready biodegradable 0.7482 Rat acute toxicity 2.4961 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9484 hERG inhibition (predictor II) Non-inhibitor 0.9767
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Mass Spectrum (Electron Ionization) MS splash10-0006-9000000000-817e18f9f536d9b71cdb 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
- Zinc ion binding
- Specific Function
- Essential for bone resorption and osteoclast differentiation (By similarity). Reversible hydration of carbon dioxide. Can hydrate cyanamide to urea. Involved in the regulation of fluid secretion in...
- Gene Name
- CA2
- Uniprot ID
- P00918
- Uniprot Name
- Carbonic anhydrase 2
- Molecular Weight
- 29245.895 Da
References
- 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]
- 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]
- 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
- Barrett DG, Deaton DN, Hassell AM, McFadyen RB, Miller AB, Miller LR, Payne JA, Shewchuk LM, Willard DH Jr, Wright LL: Acyclic cyanamide-based inhibitors of cathepsin K. Bioorg Med Chem Lett. 2005 Jun 15;15(12):3039-43. [PubMed:15896958]
Drug created on June 13, 2005 13:24 / Updated on February 21, 2021 18:51