Amylamine

Identification

Name
Amylamine
Accession Number
DB02045  (EXPT00510)
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
External IDs
FEMA NO. 4242 / NSC-7906
Categories
Not Available
UNII
E05QM3V8EF
CAS number
110-58-7
Weight
Average: 87.1634
Monoisotopic: 87.104799421
Chemical Formula
C5H13N
InChI Key
DPBLXKKOBLCELK-UHFFFAOYSA-N
InChI
InChI=1S/C5H13N/c1-2-3-4-5-6/h2-6H2,1H3
IUPAC Name
pentan-1-amine
SMILES
CCCCCN

Pharmacology

Indication
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UTrypsin-1Not AvailableHuman
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

General References
Not Available
External Links
PubChem Compound
8060
PubChem Substance
46504924
ChemSpider
7769
ChEBI
74848
HET
AML
Wikipedia
Pentylamine
PDB Entries
1jir / 3tv3 / 3twc / 6ax4

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)-55 °CPhysProp
boiling point (°C)104.3 °CPhysProp
water solubility1E+006 mg/L (at 20 °C)RIDDICK,JA ET AL. (1986)
logP1.49HANSCH,C ET AL. (1995)
pKa10.6 (at 25 °C)PERRIN,DD (1965)
Predicted Properties
PropertyValueSource
Water Solubility18.0 mg/mLALOGPS
logP1.39ALOGPS
logP1.14ChemAxon
logS-0.69ALOGPS
pKa (Strongest Basic)10.21ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area26.02 Å2ChemAxon
Rotatable Bond Count3ChemAxon
Refractivity28.39 m3·mol-1ChemAxon
Polarizability11.68 Å3ChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.9964
Blood Brain Barrier+0.9689
Caco-2 permeable+0.7847
P-glycoprotein substrateNon-substrate0.5107
P-glycoprotein inhibitor INon-inhibitor0.9058
P-glycoprotein inhibitor IINon-inhibitor0.908
Renal organic cation transporterNon-inhibitor0.7049
CYP450 2C9 substrateNon-substrate0.8558
CYP450 2D6 substrateSubstrate0.6346
CYP450 3A4 substrateNon-substrate0.7464
CYP450 1A2 substrateInhibitor0.5268
CYP450 2C9 inhibitorNon-inhibitor0.9254
CYP450 2D6 inhibitorNon-inhibitor0.7007
CYP450 2C19 inhibitorNon-inhibitor0.8783
CYP450 3A4 inhibitorNon-inhibitor0.8921
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.8255
Ames testNon AMES toxic0.9318
CarcinogenicityCarcinogens 0.5325
BiodegradationReady biodegradable0.7835
Rat acute toxicity2.2883 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.8811
hERG inhibition (predictor II)Non-inhibitor0.6832
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
GC-MS Spectrum - EI-BGC-MSsplash10-001i-9000000000-859df44a2273d5f6066d
Mass Spectrum (Electron Ionization)MSsplash10-001i-9000000000-df85fcbed825d3ed06e3
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
1H NMR Spectrum1D NMRNot Applicable
13C NMR Spectrum1D NMRNot Applicable

Taxonomy

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
Organopnictogen compound / Hydrocarbon derivative / Primary aliphatic amine / Aliphatic acyclic compound
Molecular Framework
Aliphatic acyclic compounds
External Descriptors
primary aliphatic amine (CHEBI:74848) / an amine (CPD-3681)

Targets

Kind
Protein
Organism
Human
Pharmacological action
Unknown
General Function
Serine-type endopeptidase activity
Specific Function
Has activity against the synthetic substrates Boc-Phe-Ser-Arg-Mec, Boc-Leu-Thr-Arg-Mec, Boc-Gln-Ala-Arg-Mec and Boc-Val-Pro-Arg-Mec. The single-chain form is more active than the two-chain form aga...
Gene Name
PRSS1
Uniprot ID
P07477
Uniprot Name
Trypsin-1
Molecular Weight
26557.88 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]
  3. 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. [PubMed:10592235]

Drug created on June 13, 2005 07:24 / Updated on November 02, 2018 05:10