(Diaminomethyl-Methyl-Amino)-Acetic Acid

Identification

Name
(Diaminomethyl-Methyl-Amino)-Acetic Acid
Accession Number
DB02490  (EXPT01907)
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
Categories
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 133.149
Monoisotopic: 133.085126611
Chemical Formula
C4H11N3O2
InChI Key
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

Pharmacology

Indication
Not Available
Structured Indications
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UCreatine kinase M-typeNot AvailableHuman
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
Toxicity
Not Available
Affected organisms
Not Available
Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
PubChem Compound
4635864
PubChem Substance
46505043
ChemSpider
3826052
HET
IOM
PDB Entries
1rl9 / 1u6r / 1vrp

Clinical Trials

Clinical Trials
Not Available

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 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 FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
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 inhibitorNon-inhibitor0.9186
CYP450 2D6 inhibitorNon-inhibitor0.9289
CYP450 2C19 inhibitorNon-inhibitor0.9289
CYP450 3A4 inhibitorNon-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
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-MSNot Available
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Taxonomy

Description
This 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.
Kingdom
Organic compounds
Super Class
Organic acids and derivatives
Class
Carboxylic acids and derivatives
Sub Class
Amino acids, peptides, and analogues
Direct Parent
Alpha amino acids and derivatives
Alternative Parents
Orthocarboxylic acid derivatives / Ortho amides / Monocarboxylic acids and derivatives / Carboxylic acids / Organopnictogen compounds / Organic oxides / Monoalkylamines / Hydrocarbon derivatives / Carbonyl compounds
Substituents
Alpha-amino acid or derivatives / Orthocarboxylic acid derivative / Ortho amide / Monocarboxylic acid or derivatives / Carboxylic acid / Organic nitrogen compound / Organic oxygen compound / Organopnictogen compound / Organic oxide / Hydrocarbon derivative
Molecular Framework
Aliphatic acyclic compounds
External Descriptors
Not Available

Targets

Kind
Protein
Organism
Human
Pharmacological action
Unknown
General Function
Creatine kinase activity
Specific Function
Reversibly catalyzes the transfer of phosphate between ATP and various phosphogens (e.g. creatine phosphate). Creatine kinase isoenzymes play a central role in energy transduction in tissues with l...
Gene Name
CKM
Uniprot ID
P06732
Uniprot Name
Creatine kinase M-type
Molecular Weight
43100.91 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]
  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:10592235]

Drug created on June 13, 2005 07:24 / Updated on December 01, 2017 14:58