3-(2-Aminoethyl)-4-(Aminomethyl)Heptanedioic Acid

Identification

Name
3-(2-Aminoethyl)-4-(Aminomethyl)Heptanedioic Acid
Accession Number
DB02878  (EXPT02503)
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: 232.2768
Monoisotopic: 232.142307138
Chemical Formula
C10H20N2O4
InChI Key
QMRGRIXXWLVLTR-HTQZYQBOSA-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-/m1/s1
IUPAC Name
(3R,4S)-3-(2-aminoethyl)-4-(aminomethyl)heptanedioic acid
SMILES
[H][[email protected]](CN)(CCC(O)=O)[[email protected]]([H])(CCN)CC(O)=O

Pharmacology

Indication
Not Available
Structured Indications
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UDelta-aminolevulinic acid dehydrataseNot 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
5289108
PubChem Substance
46507445
ChemSpider
4451137
HET
PB1
PDB Entries
1pv8

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 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
Polarizability24.25 Å3ChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
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)

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 delta amino acids and derivatives. These are compounds containing a carboxylic acid group and an amino group at the C5 carbon atom.
Kingdom
Organic compounds
Super Class
Organic acids and derivatives
Class
Carboxylic acids and derivatives
Sub Class
Amino acids, peptides, and analogues
Direct Parent
Delta amino acids and derivatives
Alternative Parents
Medium-chain fatty acids / Branched fatty acids / Amino fatty acids / Dicarboxylic acids and derivatives / Amino acids / Carboxylic acids / Organic oxides / Monoalkylamines / Hydrocarbon derivatives / Carbonyl compounds
Substituents
Delta amino acid or derivatives / Medium-chain fatty acid / Amino fatty acid / Branched fatty acid / Fatty acyl / Fatty acid / Dicarboxylic acid or derivatives / Amino acid / Carboxylic acid / Amine
Molecular Framework
Aliphatic acyclic compounds
External Descriptors
Not 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
Uniprot Name
Delta-aminolevulinic acid dehydratase
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]

Drug created on June 13, 2005 07:24 / Updated on December 01, 2017 15:04