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Identification
NameAminoguanidine
Accession NumberDB02533  (EXPT00459)
Typesmall molecule
Groupsexperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
SaltsNot Available
Brand namesNot Available
Brand mixturesNot Available
CategoriesNot Available
CAS number79-17-4
WeightAverage: 74.0851
Monoisotopic: 74.059246212
Chemical FormulaCH6N4
InChI KeyInChIKey=HAMNKKUPIHEESI-UHFFFAOYSA-N
InChI
InChI=1S/CH6N4/c2-1(3)5-4/h4H2,(H4,2,3,5)
IUPAC Name
1-aminoguanidine
SMILES
NNC(N)=N
Mass SpecNot Available
Taxonomy
KingdomOrganic Compounds
SuperclassOrganonitrogen Compounds
ClassGuanidines
SubclassNot Available
Direct parentGuanidines
Alternative parentsPolyamines; Amidines; Hydrazines and Derivatives
Substituentsamidine; polyamine; hydrazine derivative; amine
Classification descriptionThis compound belongs to the guanidines. These are compounds containing a guanidine moiety, with the general structure (R1R2N)(R3R4N)C=N-R5.
Pharmacology
IndicationNot Available
PharmacodynamicsNot Available
Mechanism of actionNot Available
AbsorptionNot Available
Volume of distributionNot Available
Protein bindingNot Available
Metabolism
Route of eliminationNot Available
Half lifeNot Available
ClearanceNot Available
ToxicityNot Available
Affected organismsNot Available
PathwaysNot Available
SNP Mediated EffectsNot Available
SNP Mediated Adverse Drug ReactionsNot Available
ADMET
Predicted ADMET features
Property Value Probability
Human Intestinal Absorption + 0.9153
Blood Brain Barrier + 0.8347
Caco-2 permeable - 0.5826
P-glycoprotein substrate Non-substrate 0.7501
P-glycoprotein inhibitor I Non-inhibitor 0.9597
P-glycoprotein inhibitor II Non-inhibitor 0.9903
Renal organic cation transporter Non-inhibitor 0.8183
CYP450 2C9 substrate Non-substrate 0.8968
CYP450 2D6 substrate Non-substrate 0.8024
CYP450 3A4 substrate Non-substrate 0.8143
CYP450 1A2 substrate Non-inhibitor 0.9045
CYP450 2C9 substrate Non-inhibitor 0.913
CYP450 2D6 substrate Non-inhibitor 0.9231
CYP450 2C19 substrate Non-inhibitor 0.944
CYP450 3A4 substrate Non-inhibitor 0.9056
CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9771
Ames test Non AMES toxic 0.5884
Carcinogenicity Carcinogens 0.5
Biodegradation Not ready biodegradable 0.9842
Rat acute toxicity 2.5602 LD50, mol/kg Not applicable
hERG inhibition (predictor I) Weak inhibitor 0.9236
hERG inhibition (predictor II) Non-inhibitor 0.9791
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
Statesolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
water solubility8.36e+00 g/lALOGPS
logP-1.8ALOGPS
logP-1.5ChemAxon
logS-0.95ALOGPS
pKa (strongest basic)12.01ChemAxon
physiological charge1ChemAxon
hydrogen acceptor count4ChemAxon
hydrogen donor count4ChemAxon
polar surface area87.92ChemAxon
rotatable bond count0ChemAxon
refractivity40.84ChemAxon
polarizability6.88ChemAxon
number of rings0ChemAxon
bioavailability1ChemAxon
rule of fiveYesChemAxon
Ghose filterNoChemAxon
Veber's ruleNoChemAxon
MDDR-like ruleNoChemAxon
Spectra
SpectraNot Available
References
Synthesis Reference

John G. Schaffhausen, “Process for the production of aminoguanidine bicarbonate.” U.S. Patent US4906778, issued December, 1961.

US4906778
General ReferenceNot Available
External Links
ResourceLink
PubChem Compound2146
PubChem Substance46506441
ChemSpider2061
ChEBI40618
ChEMBL
Therapeutic Targets DatabaseDNC000203
HETAGU
ATC CodesNot Available
AHFS CodesNot Available
PDB Entries
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

1. Nitric oxide synthase, inducible

Kind: protein

Organism: Human

Pharmacological action: unknown

Actions: inhibitor

Components

Name UniProt ID Details
Nitric oxide synthase, inducible P35228 Details

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. Pubmed
  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. Pubmed
  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. Pubmed
  4. Chen X, Ji ZL, Chen YZ: TTD: Therapeutic Target Database. Nucleic Acids Res. 2002 Jan 1;30(1):412-5. Pubmed

1. Solute carrier family 22 member 2

Kind: protein

Organism: Human

Pharmacological action: unknown

Actions: inhibitor

Components

Name UniProt ID Details
Solute carrier family 22 member 2 O15244 Details

References:

  1. Kimura N, Masuda S, Katsura T, Inui K: Transport of guanidine compounds by human organic cation transporters, hOCT1 and hOCT2. Biochem Pharmacol. 2009 Apr 15;77(8):1429-36. Epub 2009 Jan 29. Pubmed
  2. 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. Pubmed

Comments
Drug created on June 13, 2005 07:24 / Updated on September 16, 2013 17:18