1-Guanidinium-7-Aminoheptane
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Identification
- Generic Name
- 1-Guanidinium-7-Aminoheptane
- DrugBank Accession Number
- DB03639
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 174.2871
Monoisotopic: 174.184446724 - Chemical Formula
- C8H22N4
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UDeoxyhypusine synthase inhibitorHumans - 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
- Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!Improve decision support & research outcomes with our structured adverse effects data.
- 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 orthocarboxylic acid derivatives. These are organic compounds containing the orhtocarboxylic acid functional group, with the RC(X)(X)X (R=H, alkyl, aryl; X=OH, alkoxy, aryloxy, substituted amino, etc.).
- Kingdom
- Organic compounds
- Super Class
- Organic acids and derivatives
- Class
- Orthocarboxylic acid derivatives
- Sub Class
- Not Available
- Direct Parent
- Orthocarboxylic acid derivatives
- Alternative Parents
- Ortho amides / Dialkylamines / Organopnictogen compounds / Monoalkylamines / Hydrocarbon derivatives
- Substituents
- Aliphatic acyclic compound / Amine / Hydrocarbon derivative / Organic nitrogen compound / Organonitrogen compound / Organopnictogen compound / Ortho amide / Orthocarboxylic acid derivative / Primary aliphatic amine / Primary amine
- Molecular Framework
- Aliphatic acyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- SKGAVCHIFDRDTK-UHFFFAOYSA-N
- InChI
- InChI=1S/C8H22N4/c9-6-4-2-1-3-5-7-12-8(10)11/h8,12H,1-7,9-11H2
- IUPAC Name
- (7-aminoheptyl)(diaminomethyl)amine
- SMILES
- NCCCCCCCNC(N)N
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 24.1 mg/mL ALOGPS logP -0.44 ALOGPS logP 0.04 Chemaxon logS -0.86 ALOGPS pKa (Strongest Basic) 10.21 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 4 Chemaxon Polar Surface Area 90.09 Å2 Chemaxon Rotatable Bond Count 8 Chemaxon Refractivity 52.09 m3·mol-1 Chemaxon Polarizability 22.13 Å3 Chemaxon Number of Rings 0 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.9639 Blood Brain Barrier + 0.7652 Caco-2 permeable + 0.6079 P-glycoprotein substrate Non-substrate 0.5331 P-glycoprotein inhibitor I Non-inhibitor 0.9473 P-glycoprotein inhibitor II Non-inhibitor 0.7612 Renal organic cation transporter Non-inhibitor 0.5483 CYP450 2C9 substrate Non-substrate 0.8713 CYP450 2D6 substrate Substrate 0.5399 CYP450 3A4 substrate Non-substrate 0.8521 CYP450 1A2 substrate Non-inhibitor 0.8476 CYP450 2C9 inhibitor Non-inhibitor 0.8739 CYP450 2D6 inhibitor Non-inhibitor 0.9407 CYP450 2C19 inhibitor Non-inhibitor 0.8759 CYP450 3A4 inhibitor Non-inhibitor 0.9759 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9254 Ames test Non AMES toxic 0.8258 Carcinogenicity Non-carcinogens 0.8704 Biodegradation Ready biodegradable 0.637 Rat acute toxicity 2.5927 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.7456 hERG inhibition (predictor II) Non-inhibitor 0.9165
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-008a-9100000000-bf2077d09a20b1d754c7 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-00di-0900000000-c93fe0f21c61742564de Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-004i-0900000000-29d41d570dff315d2c31 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-002f-8900000000-098a2e685fe42f63d7ca Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-022a-9700000000-b5871d097c3d570f52e1 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0006-9000000000-adedfb79170f2fac73c3 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-052b-9000000000-e4ca316278d998817179 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]- 142.65733 predictedDeepCCS 1.0 (2019) [M+H]+ 145.22328 predictedDeepCCS 1.0 (2019) [M+Na]+ 154.5642 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsDeoxyhypusine synthase
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- Actions
- Inhibitor
- General Function
- Deoxyhypusine synthase activity
- Specific Function
- Catalyzes the NAD-dependent oxidative cleavage of spermidine and the subsequent transfer of the butylamine moiety of spermidine to the epsilon-amino group of a specific lysine residue of the eIF-5A...
- Gene Name
- DHPS
- Uniprot ID
- P49366
- Uniprot Name
- Deoxyhypusine synthase
- Molecular Weight
- 40970.28 Da
References
- Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
- 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. [Article]
- 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. [Article]
- Chen X, Ji ZL, Chen YZ: TTD: Therapeutic Target Database. Nucleic Acids Res. 2002 Jan 1;30(1):412-5. [Article]
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52