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Identification
NameN-(5-Amino-5-Carboxypentyl)Glutamic Acid
Accession NumberDB04207  (EXPT02906)
TypeSmall Molecule
GroupsExperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
SaltsNot Available
Brand namesNot Available
Brand mixturesNot Available
CategoriesNot Available
CAS numberNot Available
WeightAverage: 276.2863
Monoisotopic: 276.132136382
Chemical FormulaC11H20N2O6
InChI KeyZDGJAHTZVHVLOT-YUMQZZPRSA-N
InChI
InChI=1S/C11H20N2O6/c12-7(10(16)17)3-1-2-6-13-8(11(18)19)4-5-9(14)15/h7-8,13H,1-6,12H2,(H,14,15)(H,16,17)(H,18,19)/t7-,8-/m0/s1
IUPAC Name
(2S)-2-{[(5S)-5-amino-5-carboxypentyl]amino}pentanedioic acid
SMILES
N[C@@H](CCCCN[C@@H](CCC(O)=O)C(O)=O)C(O)=O
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 parentsTricarboxylic Acids and Derivatives; Amino Fatty Acids; Polyols; Polyamines; Carboxylic Acids; Dialkylamines; Enolates; Monoalkylamines
Substituentspolyol; secondary aliphatic amine; enolate; polyamine; carboxylic acid; secondary amine; amine; primary 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
Pathways
PathwayCategorySMPDB ID
Lysine DegradationMetabolicSMP00037
2-aminoadipic 2-oxoadipic aciduriaDiseaseSMP00719
Glutaric Aciduria Type IIIDiseaseSMP00186
Hyperlysinemia I, FamilialDiseaseSMP00527
Saccharopinuria/Hyperlysinemia IIDiseaseSMP00239
Hyperlysinemia II or SaccharopinuriaDiseaseSMP00528
Pyridoxine dependency with seizuresDiseaseSMP00571
SNP Mediated EffectsNot Available
SNP Mediated Adverse Drug ReactionsNot Available
ADMET
Predicted ADMET features
Property Value Probability
Human Intestinal Absorption - 0.5377
Blood Brain Barrier - 0.5113
Caco-2 permeable - 0.8478
P-glycoprotein substrate Non-substrate 0.5568
P-glycoprotein inhibitor I Non-inhibitor 0.9719
P-glycoprotein inhibitor II Non-inhibitor 0.9732
Renal organic cation transporter Non-inhibitor 0.9101
CYP450 2C9 substrate Non-substrate 0.8747
CYP450 2D6 substrate Non-substrate 0.8217
CYP450 3A4 substrate Non-substrate 0.7953
CYP450 1A2 substrate Non-inhibitor 0.92
CYP450 2C9 substrate Non-inhibitor 0.9603
CYP450 2D6 substrate Non-inhibitor 0.9586
CYP450 2C19 substrate Non-inhibitor 0.9649
CYP450 3A4 substrate Non-inhibitor 0.9169
CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9974
Ames test Non AMES toxic 0.7985
Carcinogenicity Non-carcinogens 0.9125
Biodegradation Ready biodegradable 0.8264
Rat acute toxicity 1.1770 LD50, mol/kg Not applicable
hERG inhibition (predictor I) Weak inhibitor 0.9593
hERG inhibition (predictor II) Non-inhibitor 0.9522
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
Statesolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
Water Solubility5.25ALOGPS
logP-2.8ALOGPS
logP-5.4ChemAxon
logS-1.7ALOGPS
pKa (Strongest Acidic)1.44ChemAxon
pKa (Strongest Basic)10.89ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count8ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area149.95 Å2ChemAxon
Rotatable Bond Count11ChemAxon
Refractivity63.95 m3·mol-1ChemAxon
Polarizability28.14 Å3ChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
SpectraGC-MSLC-MS1D NMR2D NMR
References
Synthesis ReferenceNot Available
General ReferenceNot Available
External Links
ResourceLink
PubChem Compound160556
PubChem Substance46505056
HETSHR
ATC CodesNot Available
AHFS CodesNot Available
PDB Entries
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

Targets

1. Alpha-aminoadipic semialdehyde synthase, mitochondrial

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
Alpha-aminoadipic semialdehyde synthase, mitochondrial Q9UDR5 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 17:23