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Identification
Name2-Aminoethanimidic Acid
Accession NumberDB02108  (EXPT00447)
TypeSmall Molecule
GroupsExperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
External Identifiers Not Available
Approved Prescription ProductsNot Available
Approved Generic Prescription ProductsNot Available
Approved Over the Counter ProductsNot Available
Unapproved/Other Products Not Available
International BrandsNot Available
Brand mixturesNot Available
SaltsNot Available
CategoriesNot Available
UNIINot Available
CAS numberNot Available
WeightAverage: 58.0824
Monoisotopic: 58.053098202
Chemical FormulaC2H6N2
InChI KeyAXQVKDQRBAXYBP-UHFFFAOYSA-N
InChI
InChI=1S/C2H6N2/c3-1-2-4/h1,3H,2,4H2
IUPAC Name
2-iminoethan-1-amine
SMILES
NCC=N
Pharmacology
IndicationNot Available
Structured Indications Not Available
PharmacodynamicsNot Available
Mechanism of action
TargetKindPharmacological actionActionsOrganismUniProt ID
Cathepsin BProteinunknownNot AvailableHumanP07858 details
Related Articles
AbsorptionNot Available
Volume of distributionNot Available
Protein bindingNot Available
MetabolismNot Available
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
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available
References
Synthesis ReferenceNot Available
General ReferencesNot Available
External Links
ATC CodesNot Available
AHFS CodesNot Available
PDB Entries
FDA labelNot Available
MSDSNot Available
ADMET
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.7636
Blood Brain Barrier+0.7272
Caco-2 permeable+0.5258
P-glycoprotein substrateNon-substrate0.5702
P-glycoprotein inhibitor INon-inhibitor0.9689
P-glycoprotein inhibitor IINon-inhibitor0.9498
Renal organic cation transporterNon-inhibitor0.706
CYP450 2C9 substrateNon-substrate0.9021
CYP450 2D6 substrateNon-substrate0.6184
CYP450 3A4 substrateNon-substrate0.8258
CYP450 1A2 substrateNon-inhibitor0.8348
CYP450 2C9 inhibitorNon-inhibitor0.9255
CYP450 2D6 inhibitorNon-inhibitor0.9512
CYP450 2C19 inhibitorNon-inhibitor0.9444
CYP450 3A4 inhibitorNon-inhibitor0.9228
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9465
Ames testNon AMES toxic0.6809
CarcinogenicityCarcinogens 0.68
BiodegradationNot ready biodegradable0.9072
Rat acute toxicity1.9286 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.95
hERG inhibition (predictor II)Non-inhibitor0.936
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397 )
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
StateSolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
Water Solubility11.4 mg/mLALOGPS
logP-2.1ALOGPS
logP-1.3ChemAxon
logS-0.71ALOGPS
pKa (Strongest Basic)10.13ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area49.87 Å2ChemAxon
Rotatable Bond Count1ChemAxon
Refractivity27.55 m3·mol-1ChemAxon
Polarizability6.29 Å3ChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Mass Spec (NIST)Not Available
SpectraNot Available
Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as aldimines. These are organic compounds containing the aldimine functional group.
KingdomOrganic compounds
Super ClassOrganonitrogen compounds
ClassImines
Sub ClassAldimines
Direct ParentAldimines
Alternative Parents
Substituents
  • Aldimine
  • Primary aldimine
  • Hydrocarbon derivative
  • Primary amine
  • Primary aliphatic amine
  • Amine
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available

Targets

Kind
Protein
Organism
Human
Pharmacological action
unknown
General Function:
Proteoglycan binding
Specific Function:
Thiol protease which is believed to participate in intracellular degradation and turnover of proteins. Has also been implicated in tumor invasion and metastasis.
Gene Name:
CTSB
Uniprot ID:
P07858
Molecular Weight:
37821.35 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. [PubMed:17139284 ]
  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:17016423 ]
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Drug created on June 13, 2005 07:24 / Updated on August 17, 2016 12:23