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IdentificationPharmacologyInteractionsReferencesTrialsEconomicsPropertiesSpectraTaxonomyAcetamide
Identification
- Name
- Acetamide
- Accession Number
- DB02736 (EXPT00414)
- Type
- Small Molecule
- Groups
- Experimental
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- External IDs
- FEMA NO. 4251 / NSC-25945
- Categories
- UNII
- 8XOE1JSO29
- CAS number
- 60-35-5
- Weight
- Average: 59.0672
Monoisotopic: 59.037113787 - Chemical Formula
- C2H5NO
- InChI Key
- DLFVBJFMPXGRIB-UHFFFAOYSA-N
- InChI
- InChI=1S/C2H5NO/c1-2(3)4/h1H3,(H2,3,4)
- IUPAC Name
- acetamide
- SMILES
- CC(N)=O
Pharmacology
- Indication
- Not Available
- Pharmacodynamics
- Not Available
- Mechanism of action
Target Actions Organism UAliphatic amidase expression-regulating protein Not Available Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG 12228) - 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
- Toxicity
- Not Available
- Affected organisms
- Not Available
- Pathways
- Not Available
- Pharmacogenomic Effects/ADRs
- Not Available
Interactions
References
- Synthesis Reference
Youichi Shiokawa, Kazuo Okumura, Kazuhiko Take, Kazunori Tsubaki, "Novel substituted-acetamide compound and a process for the preparation thereof." U.S. Patent US5066680, issued February, 1963.
US5066680- General References
- Not Available
- External Links
- Human Metabolome Database
- HMDB0031645
- KEGG Compound
- C06244
- PubChem Compound
- 178
- PubChem Substance
- 46506510
- ChemSpider
- 173
- ChEBI
- 49028
- ChEMBL
- CHEMBL16081
- HET
- ACM
- RxList
- RxList Drug Page
- Wikipedia
- Acetamide
- PDB Entries
- 1grf / 1pea / 1zds / 2aii / 2b08 / 2beo / 2ija / 2ipt / 2ipu / 2iq9 … show 15 more
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) 81 °C PhysProp boiling point (°C) 222 °C PhysProp water solubility 2.25E+006 mg/L (at 25 °C) YALKOWSKY,SH & DANNENFELSER,RM (1992) logP -1.26 HANSCH,C ET AL. (1995) logS 1.58 ADME Research, USCD pKa 0.63 WEAST,RC (1972) - Predicted Properties
Property Value Source Water Solubility 369.0 mg/mL ALOGPS logP -1.1 ALOGPS logP -1 ChemAxon logS 0.8 ALOGPS pKa (Strongest Acidic) 16.75 ChemAxon pKa (Strongest Basic) -1.3 ChemAxon Physiological Charge 0 ChemAxon Hydrogen Acceptor Count 1 ChemAxon Hydrogen Donor Count 1 ChemAxon Polar Surface Area 43.09 Å2 ChemAxon Rotatable Bond Count 0 ChemAxon Refractivity 14.47 m3·mol-1 ChemAxon Polarizability 5.76 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 + 0.9927 Blood Brain Barrier + 0.9963 Caco-2 permeable + 0.7518 P-glycoprotein substrate Non-substrate 0.8939 P-glycoprotein inhibitor I Non-inhibitor 0.9777 P-glycoprotein inhibitor II Non-inhibitor 0.9941 Renal organic cation transporter Non-inhibitor 0.9393 CYP450 2C9 substrate Non-substrate 0.8236 CYP450 2D6 substrate Non-substrate 0.8788 CYP450 3A4 substrate Non-substrate 0.7426 CYP450 1A2 substrate Non-inhibitor 0.9458 CYP450 2C9 inhibitor Non-inhibitor 0.9521 CYP450 2D6 inhibitor Non-inhibitor 0.9761 CYP450 2C19 inhibitor Non-inhibitor 0.9726 CYP450 3A4 inhibitor Non-inhibitor 0.9828 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.976 Ames test Non AMES toxic 0.9368 Carcinogenicity Non-carcinogens 0.5625 Biodegradation Ready biodegradable 0.8094 Rat acute toxicity 1.0771 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9936 hERG inhibition (predictor II) Non-inhibitor 0.9823
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS Not Available GC-MS Spectrum - EI-B GC-MS splash10-0006-9000000000-94d49b439405d0f3ad41 Mass Spectrum (Electron Ionization) MS splash10-052f-9000000000-245f2dcb7e62391b1c0a 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 1H NMR Spectrum 1D NMR Not Applicable 13C NMR Spectrum 1D NMR Not Applicable
Taxonomy
- Description
- This compound belongs to the class of organic compounds known as carboximidic acids. These are organic acids with the general formula RC(=N)-OH (R=H, organic group).
- Kingdom
- Organic compounds
- Super Class
- Organic acids and derivatives
- Class
- Carboximidic acids and derivatives
- Sub Class
- Carboximidic acids
- Direct Parent
- Carboximidic acids
- Alternative Parents
- Organopnictogen compounds / Organooxygen compounds / Organonitrogen compounds / Hydrocarbon derivatives
- Substituents
- Carboximidic acid / Organic nitrogen compound / Organic oxygen compound / Organopnictogen compound / Hydrocarbon derivative / Organooxygen compound / Organonitrogen compound / Aliphatic acyclic compound
- Molecular Framework
- Aliphatic acyclic compounds
- External Descriptors
- carboximidic acid (CHEBI:49028) / a small molecule (ACETAMIDE)
Targets
- Kind
- Protein
- Organism
- Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG 12228)
- Pharmacological action
- Unknown
- General Function
- Kinase activity
- Specific Function
- Negatively regulates the expression of the aliphatic amidase operon. AmiC functions by inhibiting the action of AmiR at the protein level. It exhibits protein kinase activity.
- Gene Name
- amiC
- Uniprot ID
- P27017
- Uniprot Name
- Aliphatic amidase expression-regulating protein
- Molecular Weight
- 42806.69 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]
Drug created on June 13, 2005 07:24 / Updated on November 02, 2018 05:22