Butyramide

Identification

Name
Butyramide
Accession Number
DB02121  (EXPT00722)
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
External IDs
FEMA NO. 4252 / NSC-8424
Categories
Not Available
UNII
9J6OR937VR
CAS number
541-35-5
Weight
Average: 87.1204
Monoisotopic: 87.068413915
Chemical Formula
C4H9NO
InChI Key
DNSISZSEWVHGLH-UHFFFAOYSA-N
InChI
InChI=1S/C4H9NO/c1-2-3-4(5)6/h2-3H2,1H3,(H2,5,6)
IUPAC Name
butanamide
SMILES
CCCC(N)=O

Pharmacology

Indication
Not Available
Structured Indications
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UAliphatic amidase expression-regulating proteinNot AvailablePseudomonas 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

Drug Interactions
Not Available
Food Interactions
Not Available

References

Synthesis Reference

Guanghui Tian, Zheng Liu, Jin Zheng, Jingshan Shen, "N-BUTYRAMIDE, THE PREPARATION METHOD AND USE THEREOF." U.S. Patent US20110190495, issued August 04, 2011.

US20110190495
General References
Not Available
External Links
Human Metabolome Database
HMDB33870
PubChem Compound
10927
PubChem Substance
46507100
ChemSpider
10464
ChEBI
50724
ChEMBL
CHEMBL1231396
HET
BMD
Wikipedia
Butyramide
ATC Codes
Not Available
AHFS Codes
Not Available
PDB Entries
FDA label
Not Available
MSDS
Not Available

Clinical Trials

Clinical Trials
Not Available

Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage forms
Not Available
Prices
Not Available
Patents
Not Available

Properties

State
Solid
Experimental Properties
PropertyValueSource
melting point (°C)114.8 °CPhysProp
boiling point (°C)216 °CPhysProp
water solubility1.63E+005 mg/L (at 15 °C)VERSCHUEREN,K (1996)
logP-0.21HANSCH,C ET AL. (1995)
Predicted Properties
PropertyValueSource
Water Solubility216.0 mg/mLALOGPS
logP-0.13ALOGPS
logP0.11ChemAxon
logS0.39ALOGPS
pKa (Strongest Acidic)16.96ChemAxon
pKa (Strongest Basic)-0.87ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area43.09 Å2ChemAxon
Rotatable Bond Count2ChemAxon
Refractivity23.69 m3·mol-1ChemAxon
Polarizability9.61 Å3ChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.9975
Blood Brain Barrier+0.9972
Caco-2 permeable+0.7128
P-glycoprotein substrateNon-substrate0.7803
P-glycoprotein inhibitor INon-inhibitor0.8653
P-glycoprotein inhibitor IINon-inhibitor0.9899
Renal organic cation transporterNon-inhibitor0.9183
CYP450 2C9 substrateNon-substrate0.8537
CYP450 2D6 substrateNon-substrate0.7192
CYP450 3A4 substrateNon-substrate0.6775
CYP450 1A2 substrateInhibitor0.5418
CYP450 2C9 inhibitorNon-inhibitor0.8617
CYP450 2D6 inhibitorNon-inhibitor0.8934
CYP450 2C19 inhibitorNon-inhibitor0.8688
CYP450 3A4 inhibitorNon-inhibitor0.9122
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.8974
Ames testNon AMES toxic0.9364
CarcinogenicityNon-carcinogens0.6692
BiodegradationReady biodegradable0.8396
Rat acute toxicity2.0858 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9826
hERG inhibition (predictor II)Non-inhibitor0.9531
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397 )

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSNot Available
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Taxonomy

Description
This compound belongs to the class of organic compounds known as fatty amides. These are carboxylic acid amide derivatives of fatty acids, that are formed from a fatty acid and an amine.
Kingdom
Organic compounds
Super Class
Lipids and lipid-like molecules
Class
Fatty Acyls
Sub Class
Fatty amides
Direct Parent
Fatty amides
Alternative Parents
Primary carboxylic acid amides / Organopnictogen compounds / Organonitrogen compounds / Organic oxides / Hydrocarbon derivatives / Carbonyl compounds
Substituents
Fatty amide / Primary carboxylic acid amide / Carboxamide group / Carboxylic acid derivative / Organic nitrogen compound / Organic oxygen compound / Organopnictogen compound / Organic oxide / Hydrocarbon derivative / Organooxygen compound
Molecular Framework
Aliphatic acyclic compounds
External Descriptors
butanamides (CHEBI:50724 ) / a small molecule (BUTYRAMIDE )

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
  1. 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 ]
  2. 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 October 02, 2017 05:07