2,6-Diamino-Hexanoic Acid Amide
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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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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UPituitary adenylate cyclase-activating polypeptide Not Available Humans - 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
Clinical Trials
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
Property Value Source Water Solubility 10.4 mg/mL ALOGPS logP -2.6 ALOGPS logP -1.5 Chemaxon logS -1.2 ALOGPS pKa (Strongest Acidic) 16.63 Chemaxon pKa (Strongest Basic) 10.21 Chemaxon Physiological Charge 2 Chemaxon Hydrogen Acceptor Count 2 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 96.75 Å2 Chemaxon Rotatable Bond Count 5 Chemaxon Refractivity 50.92 m3·mol-1 Chemaxon Polarizability 16.72 Å3 Chemaxon Number of Rings 0 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption - 0.545 Blood Brain Barrier + 0.9698 Caco-2 permeable - 0.7061 P-glycoprotein substrate Non-substrate 0.5086 P-glycoprotein inhibitor I Non-inhibitor 0.9579 P-glycoprotein inhibitor II Non-inhibitor 0.966 Renal organic cation transporter Non-inhibitor 0.8859 CYP450 2C9 substrate Non-substrate 0.8838 CYP450 2D6 substrate Non-substrate 0.7078 CYP450 3A4 substrate Non-substrate 0.7571 CYP450 1A2 substrate Non-inhibitor 0.8711 CYP450 2C9 inhibitor Non-inhibitor 0.9435 CYP450 2D6 inhibitor Non-inhibitor 0.9487 CYP450 2C19 inhibitor Non-inhibitor 0.9189 CYP450 3A4 inhibitor Non-inhibitor 0.9326 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9363 Ames test AMES toxic 0.6153 Carcinogenicity Non-carcinogens 0.797 Biodegradation Ready biodegradable 0.6476 Rat acute toxicity 1.9876 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9752 hERG inhibition (predictor II) Non-inhibitor 0.9342
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-0ff0-9200000000-a6fe205b6c59498b97d9 Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 133.54712 predictedDeepCCS 1.0 (2019) [M+H]+ 135.72533 predictedDeepCCS 1.0 (2019) [M+Na]+ 143.76755 predictedDeepCCS 1.0 (2019)
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