Identification

Generic Name
2,6-Diamino-Hexanoic Acid Amide
DrugBank Accession Number
DB03988
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Weight
Average: 146.2107
Monoisotopic: 146.129337149
Chemical Formula
C6H16N3O
Synonyms
Not Available

Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UPituitary adenylate cyclase-activating polypeptideNot AvailableHumans
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 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
Aliphatic acyclic compound / Alpha-amino acid amide / Amine / Carbonyl group / Carboxamide group / Fatty acyl / Fatty amide / Hydrocarbon derivative / Organic cation / Organic nitrogen compound
Molecular Framework
Aliphatic acyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
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[C@@H](CCCC[NH3+])C(N)=O

References

General References
Not Available
PubChem Compound
17754068
PubChem Substance
46506171
ChemSpider
16744093
PDBe Ligand
LYN
PDB Entries
1gea / 3a74 / 4lte / 4v36 / 5ab0 / 5eoj / 5eon / 5vte / 5w0j / 8di2

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
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

Targets

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Kind
Protein
Organism
Humans
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 at June 13, 2005 13:24 / Updated at June 12, 2020 16:52