NAV

1-Guanidinium-7-Aminoheptane

Identification

Generic Name
1-Guanidinium-7-Aminoheptane
DrugBank Accession Number
DB03639
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 174.2871
Monoisotopic: 174.184446724
Chemical Formula
C8H22N4
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UDeoxyhypusine synthase
inhibitor
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 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

General References
Not Available
PubChem Compound
5288371
PubChem Substance
46508160
ChemSpider
4450565
ZINC
ZINC000019331254
Therapeutic Targets Database
DNC000682
PDBe Ligand
GC7
PDB Entries
1rqd / 6p4v

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 Solubility24.1 mg/mLALOGPS
logP-0.44ALOGPS
logP0.04Chemaxon
logS-0.86ALOGPS
pKa (Strongest Basic)10.21Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count4Chemaxon
Hydrogen Donor Count4Chemaxon
Polar Surface Area90.09 Å2Chemaxon
Rotatable Bond Count8Chemaxon
Refractivity52.09 m3·mol-1Chemaxon
Polarizability22.13 Å3Chemaxon
Number of Rings0Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9639
Blood Brain Barrier+0.7652
Caco-2 permeable+0.6079
P-glycoprotein substrateNon-substrate0.5331
P-glycoprotein inhibitor INon-inhibitor0.9473
P-glycoprotein inhibitor IINon-inhibitor0.7612
Renal organic cation transporterNon-inhibitor0.5483
CYP450 2C9 substrateNon-substrate0.8713
CYP450 2D6 substrateSubstrate0.5399
CYP450 3A4 substrateNon-substrate0.8521
CYP450 1A2 substrateNon-inhibitor0.8476
CYP450 2C9 inhibitorNon-inhibitor0.8739
CYP450 2D6 inhibitorNon-inhibitor0.9407
CYP450 2C19 inhibitorNon-inhibitor0.8759
CYP450 3A4 inhibitorNon-inhibitor0.9759
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9254
Ames testNon AMES toxic0.8258
CarcinogenicityNon-carcinogens0.8704
BiodegradationReady biodegradable0.637
Rat acute toxicity2.5927 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.7456
hERG inhibition (predictor II)Non-inhibitor0.9165
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-MSsplash10-008a-9100000000-bf2077d09a20b1d754c7
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-00di-0900000000-c93fe0f21c61742564de
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-004i-0900000000-29d41d570dff315d2c31
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-002f-8900000000-098a2e685fe42f63d7ca
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-022a-9700000000-b5871d097c3d570f52e1
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-9000000000-adedfb79170f2fac73c3
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-052b-9000000000-e4ca316278d998817179
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-142.65733
predicted
DeepCCS 1.0 (2019)
[M+H]+145.22328
predicted
DeepCCS 1.0 (2019)
[M+Na]+154.5642
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Deoxyhypusine 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
  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
  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. [Article]
  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. [Article]
  4. 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