Identification
NameBicine
Accession NumberDB03709  (EXPT00641)
TypeSmall Molecule
GroupsExperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
External IDs NSC-7342 / NSC-7512
Product Ingredients 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
Categories
UNII1J484QFI1O
CAS numberNot Available
WeightAverage: 163.1717
Monoisotopic: 163.084457909
Chemical FormulaC6H13NO4
InChI KeyFSVCELGFZIQNCK-UHFFFAOYSA-N
InChI
InChI=1S/C6H13NO4/c8-3-1-7(2-4-9)5-6(10)11/h8-9H,1-5H2,(H,10,11)
IUPAC Name
2-[bis(2-hydroxyethyl)amino]acetic acid
SMILES
OCCN(CCO)CC(O)=O
Pharmacology
IndicationNot Available
Structured Indications Not Available
PharmacodynamicsNot Available
Mechanism of action
TargetKindPharmacological actionActionsOrganismUniProt ID
PlasminogenProteinunknownNot AvailableHumanP00747 details
Membrane-bound lytic murein transglycosylase BProteinunknownNot AvailableEscherichia coli (strain K12)P41052 details
UDP-galactopyranose mutaseProteinunknownNot AvailableMycobacterium tuberculosisP9WIQ1 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
Pharmacogenomic Effects/ADRs Not Available
Interactions
Drug Interactions Not 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
Clinical Trials
Clinical Trials Not Available
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
StateSolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
Water Solubility182.0 mg/mLALOGPS
logP-1.6ALOGPS
logP-4.4ChemAxon
logS0.05ALOGPS
pKa (Strongest Acidic)3.01ChemAxon
pKa (Strongest Basic)7.66ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area81 Å2ChemAxon
Rotatable Bond Count6ChemAxon
Refractivity38.66 m3·mol-1ChemAxon
Polarizability16.3 Å3ChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.5497
Blood Brain Barrier-0.6707
Caco-2 permeable-0.5785
P-glycoprotein substrateNon-substrate0.5636
P-glycoprotein inhibitor INon-inhibitor0.9519
P-glycoprotein inhibitor IINon-inhibitor0.9114
Renal organic cation transporterNon-inhibitor0.7777
CYP450 2C9 substrateNon-substrate0.8272
CYP450 2D6 substrateNon-substrate0.8352
CYP450 3A4 substrateNon-substrate0.7483
CYP450 1A2 substrateNon-inhibitor0.884
CYP450 2C9 inhibitorNon-inhibitor0.9328
CYP450 2D6 inhibitorNon-inhibitor0.9384
CYP450 2C19 inhibitorNon-inhibitor0.9445
CYP450 3A4 inhibitorNon-inhibitor0.9316
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9702
Ames testNon AMES toxic0.9109
CarcinogenicityNon-carcinogens0.803
BiodegradationReady biodegradable0.6536
Rat acute toxicity1.7569 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.7521
hERG inhibition (predictor II)Non-inhibitor0.9028
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397 )
Spectra
Mass Spec (NIST)Not Available
SpectraNot Available
Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as alpha amino acids. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon).
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentAlpha amino acids
Alternative ParentsTrialkylamines / Amino acids / 1,2-aminoalcohols / Monocarboxylic acids and derivatives / Carboxylic acids / Primary alcohols / Organopnictogen compounds / Organic oxides / Hydrocarbon derivatives / Carbonyl compounds
SubstituentsAlpha-amino acid / 1,2-aminoalcohol / Amino acid / Tertiary aliphatic amine / Tertiary amine / Alkanolamine / Carboxylic acid / Monocarboxylic acid or derivatives / Organic nitrogen compound / Primary alcohol
Molecular FrameworkAliphatic acyclic compounds
External Descriptorsbicine (CHEBI:40957 )

Targets

Kind
Protein
Organism
Human
Pharmacological action
unknown
General Function:
Serine-type peptidase activity
Specific Function:
Plasmin dissolves the fibrin of blood clots and acts as a proteolytic factor in a variety of other processes including embryonic development, tissue remodeling, tumor invasion, and inflammation. In ovulation, weakens the walls of the Graafian follicle. It activates the urokinase-type plasminogen activator, collagenases and several complement zymogens, such as C1 and C5. Cleavage of fibronectin ...
Gene Name:
PLG
Uniprot ID:
P00747
Uniprot Name:
Plasminogen
Molecular Weight:
90568.415 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 ]
Kind
Protein
Organism
Escherichia coli (strain K12)
Pharmacological action
unknown
General Function:
Lytic transglycosylase activity
Specific Function:
Murein-degrading enzyme. Catalyzes the cleavage of the glycosidic bonds between N-acetylmuramic acid and N-acetylglucosamine residues in peptidoglycan. May play a role in recycling of muropeptides during cell elongation and/or cell division.
Gene Name:
mltB
Uniprot ID:
P41052
Uniprot Name:
Membrane-bound lytic murein transglycosylase B
Molecular Weight:
40255.55 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 ]
Kind
Protein
Organism
Mycobacterium tuberculosis
Pharmacological action
unknown
General Function:
Catalyzes the interconversion through a 2-keto intermediate of uridine diphosphogalactopyranose (UDP-GalP) into uridine diphosphogalactofuranose (UDP-GalF) which is a key building block for cell wall construction in Mycobacterium tuberculosis.
Specific Function:
Udp-galactopyranose mutase activity
Gene Name:
glf
Uniprot ID:
P9WIQ1
Uniprot Name:
UDP-galactopyranose mutase
Molecular Weight:
45814.07 Da
Drug created on June 13, 2005 07:24 / Updated on June 24, 2017 13:21