NAV

3-(1-Aminoethyl)Nonanedioic Acid

Identification

Generic Name
3-(1-Aminoethyl)Nonanedioic Acid
DrugBank Accession Number
DB02941
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 231.2887
Monoisotopic: 231.147058165
Chemical Formula
C11H21NO4
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UATP-dependent dethiobiotin synthetase BioD 1Not AvailableEscherichia coli (strain K12)
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

Adverse Effects
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Toxicity

Not Available

Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.
Not Available
Food Interactions
Not Available

Categories

Drug Categories
Not Available
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as gamma amino acids and derivatives. These are amino acids having a (-NH2) group attached to the gamma 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
Gamma amino acids and derivatives
Alternative Parents
Medium-chain fatty acids / Methyl-branched fatty acids / Amino fatty acids / Dicarboxylic acids and derivatives / Amino acids / Carboxylic acids / Organic oxides / Monoalkylamines / Hydrocarbon derivatives / Carbonyl compounds
Substituents
Aliphatic acyclic compound / Amine / Amino acid / Amino fatty acid / Branched fatty acid / Carbonyl group / Carboxylic acid / Dicarboxylic acid or derivatives / Fatty acid / Fatty acyl
Molecular Framework
Aliphatic acyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
NHQUUILSXUJSSP-IUCAKERBSA-N
InChI
InChI=1S/C11H21NO4/c1-8(12)9(7-11(15)16)5-3-2-4-6-10(13)14/h8-9H,2-7,12H2,1H3,(H,13,14)(H,15,16)/t8-,9-/m0/s1
IUPAC Name
(3S)-3-[(1S)-1-aminoethyl]nonanedioic acid
SMILES
[H][C@@](C)(N)[C@@]([H])(CCCCCC(O)=O)CC(O)=O

References

General References
Not Available
PubChem Compound
5497016
PubChem Substance
46505402
ChemSpider
4593631
ZINC
ZINC000003870892
PDBe Ligand
IKT
PDB Entries
1dae / 6itd

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

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 Solubility1.27 mg/mLALOGPS
logP-2ALOGPS
logP-1.5Chemaxon
logS-2.3ALOGPS
pKa (Strongest Acidic)3.98Chemaxon
pKa (Strongest Basic)10.46Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count5Chemaxon
Hydrogen Donor Count3Chemaxon
Polar Surface Area100.62 Å2Chemaxon
Rotatable Bond Count9Chemaxon
Refractivity59.02 m3·mol-1Chemaxon
Polarizability25.35 Å3Chemaxon
Number of Rings0Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.6421
Blood Brain Barrier+0.8589
Caco-2 permeable-0.7322
P-glycoprotein substrateNon-substrate0.6291
P-glycoprotein inhibitor INon-inhibitor0.9732
P-glycoprotein inhibitor IINon-inhibitor0.9552
Renal organic cation transporterNon-inhibitor0.9248
CYP450 2C9 substrateNon-substrate0.8315
CYP450 2D6 substrateNon-substrate0.8537
CYP450 3A4 substrateNon-substrate0.73
CYP450 1A2 substrateNon-inhibitor0.7
CYP450 2C9 inhibitorNon-inhibitor0.9554
CYP450 2D6 inhibitorNon-inhibitor0.9653
CYP450 2C19 inhibitorNon-inhibitor0.9796
CYP450 3A4 inhibitorNon-inhibitor0.9613
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9945
Ames testNon AMES toxic0.958
CarcinogenicityNon-carcinogens0.8918
BiodegradationReady biodegradable0.5851
Rat acute toxicity1.4411 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9708
hERG inhibition (predictor II)Non-inhibitor0.9422
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-MSsplash10-0006-9200000000-a721b91c63987104a52a
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-014j-0940000000-db0c0065e29118c2e8a0
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-03e9-0490000000-7df5e1c1a2196096327c
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-01wk-7900000000-539c24803805cacbfe90
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-014i-0920000000-915e67f85180e11f5a54
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-01oy-6900000000-771867c84f0d075b9161
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-000t-9200000000-79eef40c4b80baf8a1cd
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-160.39589
predicted
DeepCCS 1.0 (2019)
[M+H]+162.75389
predicted
DeepCCS 1.0 (2019)
[M+Na]+168.84753
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. ATP-dependent dethiobiotin synthetase BioD 1
Kind
Protein
Organism
Escherichia coli (strain K12)
Pharmacological action
Unknown
General Function
Magnesium ion binding
Specific Function
Catalyzes a mechanistically unusual reaction, the ATP-dependent insertion of CO2 between the N7 and N8 nitrogen atoms of 7,8-diaminopelargonic acid (DAPA) to form an ureido ring. Only CTP can parti...
Gene Name
bioD1
Uniprot ID
P13000
Uniprot Name
ATP-dependent dethiobiotin synthetase BioD 1
Molecular Weight
24139.38 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. [Article]
  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. [Article]

Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52