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Identification
Name(Diaminomethyl-Methyl-Amino)-Acetic Acid
Accession NumberDB02490  (EXPT01907)
Typesmall molecule
Groupsexperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
SaltsNot Available
Brand namesNot Available
Brand mixturesNot Available
CategoriesNot Available
CAS numberNot Available
WeightAverage: 133.149
Monoisotopic: 133.085126611
Chemical FormulaC4H11N3O2
InChI KeyInChIKey=YNHURFGTTODJOO-UHFFFAOYSA-N
InChI
InChI=1S/C4H11N3O2/c1-7(4(5)6)2-3(8)9/h4H,2,5-6H2,1H3,(H,8,9)
IUPAC Name
2-[(diaminomethyl)(methyl)amino]acetic acid
SMILES
CN(CC(O)=O)C(N)N
Mass SpecNot Available
Taxonomy
KingdomOrganic Compounds
SuperclassOrganic Acids and Derivatives
ClassCarboxylic Acids and Derivatives
SubclassAmino Acids, Peptides, and Analogues
Direct parentAlpha Amino Acids and Derivatives
Alternative parentsTertiary Amines; Polyamines; Enolates; Carboxylic Acids; Monoalkylamines
Substituentstertiary amine; carboxylic acid; polyamine; enolate; primary amine; amine; primary aliphatic amine; organonitrogen compound
Classification descriptionThis compound belongs to the alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof.
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 + 0.9814
Blood Brain Barrier + 0.7216
Caco-2 permeable - 0.5936
P-glycoprotein substrate Non-substrate 0.5637
P-glycoprotein inhibitor I Non-inhibitor 0.9767
P-glycoprotein inhibitor II Non-inhibitor 0.9484
Renal organic cation transporter Non-inhibitor 0.903
CYP450 2C9 substrate Non-substrate 0.8234
CYP450 2D6 substrate Non-substrate 0.7843
CYP450 3A4 substrate Non-substrate 0.7783
CYP450 1A2 substrate Non-inhibitor 0.9364
CYP450 2C9 substrate Non-inhibitor 0.9186
CYP450 2D6 substrate Non-inhibitor 0.9289
CYP450 2C19 substrate Non-inhibitor 0.9289
CYP450 3A4 substrate Non-inhibitor 0.9384
CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9961
Ames test Non AMES toxic 0.8008
Carcinogenicity Non-carcinogens 0.839
Biodegradation Ready biodegradable 0.6019
Rat acute toxicity 1.9401 LD50, mol/kg Not applicable
hERG inhibition (predictor I) Weak inhibitor 0.9541
hERG inhibition (predictor II) Non-inhibitor 0.9691
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
Statesolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
water solubility4.12e+02 g/lALOGPS
logP-3.8ALOGPS
logP-3.2ChemAxon
logS0.49ALOGPS
pKa (strongest acidic)4.74ChemAxon
pKa (strongest basic)6.76ChemAxon
physiological charge-1ChemAxon
hydrogen acceptor count5ChemAxon
hydrogen donor count3ChemAxon
polar surface area92.58ChemAxon
rotatable bond count3ChemAxon
refractivity32.21ChemAxon
polarizability12.93ChemAxon
number of rings0ChemAxon
bioavailability1ChemAxon
rule of fiveYesChemAxon
Ghose filterNoChemAxon
Veber's ruleNoChemAxon
MDDR-like ruleNoChemAxon
Spectra
SpectraNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
External Links
ResourceLink
PubChem Compound4635864
PubChem Substance46505043
ChemSpider3826052
HETIOM
ATC CodesNot Available
AHFS CodesNot Available
PDB Entries
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

1. Creatine kinase M-type

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
Creatine kinase M-type P06732 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

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