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Identification
NameN-(5-Amino-5-Carboxypentyl)Glutamic Acid
Accession NumberDB04207  (EXPT02906)
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: 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
Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as l-alpha-amino acids. These are alpha amino acids which have the L-configuration of the alpha-carbon atom.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentL-alpha-amino acids
Alternative Parents
Substituents
  • L-alpha-amino acid
  • Tricarboxylic acid or derivatives
  • Amino fatty acid
  • Fatty acyl
  • Secondary amine
  • Secondary aliphatic amine
  • Carboxylic acid
  • Hydrocarbon derivative
  • Primary amine
  • Organooxygen compound
  • Organonitrogen compound
  • Primary aliphatic amine
  • Carbonyl group
  • Amine
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
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
Pathways
PathwayCategorySMPDB ID
Lysine DegradationMetabolicSMP00037
2-aminoadipic 2-oxoadipic aciduriaDiseaseSMP00719
Hyperlysinemia I, FamilialDiseaseSMP00527
Glutaric Aciduria Type IDiseaseSMP00186
Hyperlysinemia II or SaccharopinuriaDiseaseSMP00528
Pyridoxine dependency with seizuresDiseaseSMP00571
Saccharopinuria/Hyperlysinemia IIDiseaseSMP00239
SNP Mediated EffectsNot Available
SNP Mediated Adverse Drug ReactionsNot Available
ADMET
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption-0.5377
Blood Brain Barrier-0.5113
Caco-2 permeable-0.8478
P-glycoprotein substrateNon-substrate0.5568
P-glycoprotein inhibitor INon-inhibitor0.9719
P-glycoprotein inhibitor IINon-inhibitor0.9732
Renal organic cation transporterNon-inhibitor0.9101
CYP450 2C9 substrateNon-substrate0.8747
CYP450 2D6 substrateNon-substrate0.8217
CYP450 3A4 substrateNon-substrate0.7953
CYP450 1A2 substrateNon-inhibitor0.92
CYP450 2C9 substrateNon-inhibitor0.9603
CYP450 2D6 substrateNon-inhibitor0.9586
CYP450 2C19 substrateNon-inhibitor0.9649
CYP450 3A4 substrateNon-inhibitor0.9169
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9974
Ames testNon AMES toxic0.7985
CarcinogenicityNon-carcinogens0.9125
BiodegradationReady biodegradable0.8264
Rat acute toxicity1.1770 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9593
hERG inhibition (predictor II)Non-inhibitor0.9522
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
StateSolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
Water Solubility5.25 mg/mLALOGPS
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 FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Mass Spec (NIST)Not Available
SpectraGC-MSLC-MS1D NMR2D NMR
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. 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