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Identification
Name3-(2-Aminoethyl)-4-(Aminomethyl)Heptanedioic Acid
Accession NumberDB02878  (EXPT02503)
TypeSmall Molecule
GroupsExperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
External Identifiers 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
SaltsNot Available
CategoriesNot Available
UNIINot Available
CAS numberNot Available
WeightAverage: 232.2768
Monoisotopic: 232.142307138
Chemical FormulaC10H20N2O4
InChI KeyQMRGRIXXWLVLTR-JGVFFNPUSA-N
InChI
InChI=1S/C10H20N2O4/c11-4-3-7(5-10(15)16)8(6-12)1-2-9(13)14/h7-8H,1-6,11-12H2,(H,13,14)(H,15,16)/t7-,8+/m0/s1
IUPAC Name
(3S,4S)-3-(2-aminoethyl)-4-(aminomethyl)heptanedioic acid
SMILES
NCC[C@@H](CC(O)=O)[C@@H](CN)CCC(O)=O
Pharmacology
IndicationNot Available
Structured Indications Not Available
PharmacodynamicsNot Available
Mechanism of action
TargetKindPharmacological actionActionsOrganismUniProt ID
Delta-aminolevulinic acid dehydrataseProteinunknownNot AvailableHumanP13716 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
SNP Mediated EffectsNot Available
SNP Mediated Adverse Drug ReactionsNot Available
Interactions
Drug InteractionsNot 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
ADMET
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption-0.5809
Blood Brain Barrier+0.5541
Caco-2 permeable-0.7503
P-glycoprotein substrateNon-substrate0.5527
P-glycoprotein inhibitor INon-inhibitor0.9745
P-glycoprotein inhibitor IINon-inhibitor0.9592
Renal organic cation transporterNon-inhibitor0.8404
CYP450 2C9 substrateNon-substrate0.8969
CYP450 2D6 substrateNon-substrate0.8303
CYP450 3A4 substrateNon-substrate0.811
CYP450 1A2 substrateNon-inhibitor0.9078
CYP450 2C9 inhibitorNon-inhibitor0.9605
CYP450 2D6 inhibitorNon-inhibitor0.9719
CYP450 2C19 inhibitorNon-inhibitor0.9667
CYP450 3A4 inhibitorNon-inhibitor0.9151
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9941
Ames testNon AMES toxic0.9084
CarcinogenicityNon-carcinogens0.8258
BiodegradationReady biodegradable0.8318
Rat acute toxicity1.2468 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9093
hERG inhibition (predictor II)Non-inhibitor0.9151
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397 )
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
StateSolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
Water Solubility3.23 mg/mLALOGPS
logP-4ALOGPS
logP-5.6ChemAxon
logS-1.9ALOGPS
pKa (Strongest Acidic)3.92ChemAxon
pKa (Strongest Basic)10.51ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area126.64 Å2ChemAxon
Rotatable Bond Count9ChemAxon
Refractivity58.13 m3·mol-1ChemAxon
Polarizability24.22 Å3ChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Mass Spec (NIST)Not Available
SpectraNot Available
Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as delta amino acids and derivatives. These are compounds containing a carboxylic acid group and an amino group at the C5 carbon atom.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentDelta amino acids and derivatives
Alternative Parents
Substituents
  • Delta amino acid or derivatives
  • Medium-chain fatty acid
  • Branched fatty acid
  • Amino fatty acid
  • Fatty acyl
  • Fatty acid
  • Dicarboxylic 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

Targets

Kind
Protein
Organism
Human
Pharmacological action
unknown
General Function:
Zinc ion binding
Specific Function:
Catalyzes an early step in the biosynthesis of tetrapyrroles. Binds two molecules of 5-aminolevulinate per subunit, each at a distinct site, and catalyzes their condensation to form porphobilinogen.
Gene Name:
ALAD
Uniprot ID:
P13716
Molecular Weight:
36294.485 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 ]
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Drug created on June 13, 2005 07:24 / Updated on August 17, 2016 12:23