Aminomethylcyclohexane

Identification

Name
Aminomethylcyclohexane
Accession Number
DB02435  (EXPT00505)
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
Categories
Not Available
UNII
Not Available
CAS number
3218-02-8
Weight
Average: 114.2086
Monoisotopic: 114.128274517
Chemical Formula
C7H16N
InChI Key
AVKNGPAMCBSNSO-UHFFFAOYSA-O
InChI
InChI=1S/C7H15N/c8-6-7-4-2-1-3-5-7/h7H,1-6,8H2/p+1
IUPAC Name
cyclohexylmethanaminium
SMILES
[NH3+]CC1CCCCC1

Pharmacology

Indication
Not Available
Structured Indications
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UUDP-N-acetylglucosamine 1-carboxyvinyltransferaseNot AvailableEnterobacter cloacae subsp. cloacae (strain ATCC 13047 / DSM 30054 / NBRC 13535 / NCDC 279-56)
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

Synthesis Reference

Bengt O. Melander, Gunnar Hanshoff, Bengt R. G. Granstrand, Berit M. Olsson, "Preparation of antifibrinolytically active isomer of 4-aminomethylcyclohexane carboxylic acid." U.S. Patent USRE0301493, issued July, 1964.

USRE0301493
General References
Not Available
External Links
PubChem Compound
448748
PubChem Substance
46504677
ChemSpider
395454
HET
AMC
PDB Entries
1tng / 5paa

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
boiling point (°C)160 °CNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.0152 mg/mLALOGPS
logP-0.73ALOGPS
logP1.49ChemAxon
logS-4ALOGPS
pKa (Strongest Basic)10.22ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area27.64 Å2ChemAxon
Rotatable Bond Count1ChemAxon
Refractivity46.96 m3·mol-1ChemAxon
Polarizability14.74 Å3ChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.8111
Blood Brain Barrier+0.968
Caco-2 permeable+0.6449
P-glycoprotein substrateNon-substrate0.7858
P-glycoprotein inhibitor INon-inhibitor0.9751
P-glycoprotein inhibitor IINon-inhibitor0.7442
Renal organic cation transporterNon-inhibitor0.5603
CYP450 2C9 substrateNon-substrate0.86
CYP450 2D6 substrateSubstrate0.5207
CYP450 3A4 substrateNon-substrate0.8022
CYP450 1A2 substrateNon-inhibitor0.5151
CYP450 2C9 inhibitorNon-inhibitor0.7676
CYP450 2D6 inhibitorNon-inhibitor0.5954
CYP450 2C19 inhibitorNon-inhibitor0.7657
CYP450 3A4 inhibitorNon-inhibitor0.9179
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.7074
Ames testNon AMES toxic0.9125
CarcinogenicityNon-carcinogens0.8406
BiodegradationReady biodegradable0.8517
Rat acute toxicity2.1938 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.5643
hERG inhibition (predictor II)Non-inhibitor0.8354
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 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 / Organic cations
Substituents
Organopnictogen compound / Hydrocarbon derivative / Primary aliphatic amine / Organic cation / Aliphatic homomonocyclic compound
Molecular Framework
Aliphatic homomonocyclic compounds
External Descriptors
Not Available

Targets

Kind
Protein
Organism
Enterobacter cloacae subsp. cloacae (strain ATCC 13047 / DSM 30054 / NBRC 13535 / NCDC 279-56)
Pharmacological action
Unknown
General Function
Udp-n-acetylglucosamine 1-carboxyvinyltransferase activity
Specific Function
Cell wall formation. Adds enolpyruvyl to UDP-N-acetylglucosamine. Target for the antibiotic fosfomycin.
Gene Name
murA
Uniprot ID
P33038
Uniprot Name
UDP-N-acetylglucosamine 1-carboxyvinyltransferase
Molecular Weight
44776.16 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]
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 December 01, 2017 14:58