NAV

Butyramide

Identification

Generic Name
Butyramide
DrugBank Accession Number
DB02121
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 87.1204
Monoisotopic: 87.068413915
Chemical Formula
C4H9NO
Synonyms
Not Available
External IDs
  • FEMA NO. 4252
  • NSC-8424
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Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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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

Adverse Effects
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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 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
Aliphatic acyclic compound / Carbonyl group / Carboxamide group / Carboxylic acid derivative / Fatty amide / Hydrocarbon derivative / Organic nitrogen compound / Organic oxide / Organic oxygen compound / Organonitrogen compound
Molecular Framework
Aliphatic acyclic compounds
External Descriptors
butanamides (CHEBI:50724) / a small molecule (BUTYRAMIDE)
Affected organisms
Not Available

Chemical Identifiers

UNII
9J6OR937VR
CAS number
541-35-5
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

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
Human Metabolome Database
HMDB0033870
PubChem Compound
10927
PubChem Substance
46507100
ChemSpider
10464
ChEBI
50724
ChEMBL
CHEMBL1231396
ZINC
ZINC000001586734
PDBe Ligand
BMD
Wikipedia
Butyramide
PDB Entries
1qnl / 1qo0 / 3pii / 4izs

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

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)-1.5Chemaxon
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-MSsplash10-002f-9000000000-0a7a584657b22254012b
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-00di-9000000000-1f355da2afc4dd739a84
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-000i-9000000000-d2dcc9939d1894cb05e3
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-006x-9000000000-f9eb01c358569aae2cfd
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-014i-9000000000-5ebea04ce04d422ead0b
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-002f-9000000000-df5c0ca9e80b4794b314
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-9000000000-b8a418385f779fbc7760
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-110.6828406
predicted
DarkChem Lite v0.1.0
[M-H]-110.7209406
predicted
DarkChem Lite v0.1.0
[M-H]-125.8002
predicted
DeepCCS 1.0 (2019)
[M+H]+111.7292406
predicted
DarkChem Lite v0.1.0
[M+H]+111.8259406
predicted
DarkChem Lite v0.1.0
[M+H]+127.654755
predicted
DeepCCS 1.0 (2019)
[M+Na]+110.8313406
predicted
DarkChem Lite v0.1.0
[M+Na]+135.16478
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Aliphatic amidase expression-regulating protein
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. [Article]
  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. [Article]

Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52