2,6-Diamino-Hexanoic Acid Amide

Identification

Name
2,6-Diamino-Hexanoic Acid Amide
Accession Number
DB03988  (EXPT02078)
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
Categories
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 146.2107
Monoisotopic: 146.129337149
Chemical Formula
C6H16N3O
InChI Key
HKXLAGBDJVHRQG-YFKPBYRVSA-O
InChI
InChI=1S/C6H15N3O/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H2,9,10)/p+1/t5-/m0/s1
IUPAC Name
(5S)-5-amino-5-carbamoylpentan-1-aminium
SMILES
N[[email protected]@H](CCCC[NH3+])C(N)=O

Pharmacology

Indication
Not Available
Structured Indications
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UPituitary adenylate cyclase-activating polypeptideNot 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
17754068
PubChem Substance
46506171
ChemSpider
16744093
HET
LYN
PDB Entries
1gea / 3a74 / 4lte / 4v36 / 5ab0 / 5eoj / 5eon / 5vte / 5w0j

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
Not Available
Predicted Properties
PropertyValueSource
Water Solubility10.4 mg/mLALOGPS
logP-2.6ALOGPS
logP-1.5ChemAxon
logS-1.2ALOGPS
pKa (Strongest Acidic)16.63ChemAxon
pKa (Strongest Basic)10.21ChemAxon
Physiological Charge2ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area96.75 Å2ChemAxon
Rotatable Bond Count5ChemAxon
Refractivity50.92 m3·mol-1ChemAxon
Polarizability16.72 Å3ChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption-0.545
Blood Brain Barrier+0.9698
Caco-2 permeable-0.7061
P-glycoprotein substrateNon-substrate0.5086
P-glycoprotein inhibitor INon-inhibitor0.9579
P-glycoprotein inhibitor IINon-inhibitor0.966
Renal organic cation transporterNon-inhibitor0.8859
CYP450 2C9 substrateNon-substrate0.8838
CYP450 2D6 substrateNon-substrate0.7078
CYP450 3A4 substrateNon-substrate0.7571
CYP450 1A2 substrateNon-inhibitor0.8711
CYP450 2C9 inhibitorNon-inhibitor0.9435
CYP450 2D6 inhibitorNon-inhibitor0.9487
CYP450 2C19 inhibitorNon-inhibitor0.9189
CYP450 3A4 inhibitorNon-inhibitor0.9326
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9363
Ames testAMES toxic0.6153
CarcinogenicityNon-carcinogens0.797
BiodegradationReady biodegradable0.6476
Rat acute toxicity1.9876 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9752
hERG inhibition (predictor II)Non-inhibitor0.9342
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 alpha amino acid amides. These are amide derivatives of alpha amino acids.
Kingdom
Organic compounds
Super Class
Organic acids and derivatives
Class
Carboxylic acids and derivatives
Sub Class
Amino acids, peptides, and analogues
Direct Parent
Alpha amino acid amides
Alternative Parents
Fatty amides / Primary carboxylic acid amides / Organopnictogen compounds / Organic oxides / Monoalkylamines / Hydrocarbon derivatives / Carbonyl compounds / Organic cations
Substituents
Alpha-amino acid amide / Fatty amide / Fatty acyl / Carboxamide group / Primary carboxylic acid amide / Organic nitrogen compound / Amine / Hydrocarbon derivative / Organic oxide / Primary amine
Molecular Framework
Aliphatic acyclic compounds
External Descriptors
Not Available

Targets

Kind
Protein
Organism
Human
Pharmacological action
Unknown
General Function
Receptor signaling protein activity
Specific Function
Binding to its receptor activates G proteins and stimulates adenylate cyclase in pituitary cells. Promotes neuron projection development through the RAPGEF2/Rap1/B-Raf/ERK pathway.
Gene Name
ADCYAP1
Uniprot ID
P18509
Uniprot Name
Pituitary adenylate cyclase-activating polypeptide
Molecular Weight
18835.215 Da

Drug created on June 13, 2005 07:24 / Updated on December 01, 2017 15:21