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Identification
Name(Diaminomethyl-Methyl-Amino)-Acetic Acid
Accession NumberDB02490  (EXPT01907)
TypeSmall Molecule
GroupsExperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
Prescription ProductsNot Available
Generic Prescription ProductsNot Available
Over the Counter ProductsNot Available
International BrandsNot Available
Brand mixturesNot Available
SaltsNot Available
CategoriesNot Available
CAS numberNot Available
WeightAverage: 133.149
Monoisotopic: 133.085126611
Chemical FormulaC4H11N3O2
InChI KeyYNHURFGTTODJOO-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
Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as 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.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentAlpha amino acids and derivatives
Alternative Parents
Substituents
  • Alpha-amino acid or derivatives
  • Tertiary aliphatic amine
  • Tertiary amine
  • Orthocarboxylic acid derivative
  • Ortho amide
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Hydrocarbon derivative
  • Primary amine
  • Organooxygen compound
  • Organonitrogen compound
  • Primary aliphatic amine
  • Carbonyl group
  • Amine
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Pharmacology
IndicationNot Available
PharmacodynamicsNot Available
Mechanism of actionNot Available
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
ADMET
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.9814
Blood Brain Barrier+0.7216
Caco-2 permeable-0.5936
P-glycoprotein substrateNon-substrate0.5637
P-glycoprotein inhibitor INon-inhibitor0.9767
P-glycoprotein inhibitor IINon-inhibitor0.9484
Renal organic cation transporterNon-inhibitor0.903
CYP450 2C9 substrateNon-substrate0.8234
CYP450 2D6 substrateNon-substrate0.7843
CYP450 3A4 substrateNon-substrate0.7783
CYP450 1A2 substrateNon-inhibitor0.9364
CYP450 2C9 substrateNon-inhibitor0.9186
CYP450 2D6 substrateNon-inhibitor0.9289
CYP450 2C19 substrateNon-inhibitor0.9289
CYP450 3A4 substrateNon-inhibitor0.9384
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9961
Ames testNon AMES toxic0.8008
CarcinogenicityNon-carcinogens0.839
BiodegradationReady biodegradable0.6019
Rat acute toxicity1.9401 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9541
hERG inhibition (predictor II)Non-inhibitor0.9691
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
StateSolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
Water Solubility412.0 mg/mLALOGPS
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 Area92.58 Å2ChemAxon
Rotatable Bond Count3ChemAxon
Refractivity32.21 m3·mol-1ChemAxon
Polarizability12.93 Å3ChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Mass Spec (NIST)Not Available
SpectraNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
External Links
ATC CodesNot Available
AHFS CodesNot Available
PDB Entries
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

Targets

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

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