NAV

7-(Carboxyamino)-8-Amino-Nonanoic Acid

Identification

Generic Name
7-(Carboxyamino)-8-Amino-Nonanoic Acid
DrugBank Accession Number
DB03624
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 232.2768
Monoisotopic: 232.142307138
Chemical Formula
C10H20N2O4
Synonyms
Not Available
Poor quality drug data slowing you down?
Unlock 38% more drug discovery time and eliminate decision-making doubts with this one-stop guide to quality drug data.
Download eBook
Poor quality drug data slowing you down?
Download eBook

Pharmacology

Indication

Not Available

Reduce drug development failure rates
Build, train, & validate machine-learning models
with evidence-based and structured datasets.
See how
Build, train, & validate predictive machine-learning models with structured datasets.
See how
Contraindications & Blackbox Warnings
Prevent Adverse Drug Events Today
Tap into our Clinical API for life-saving information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.
Learn more
Avoid life-threatening adverse drug events with our Clinical API
Learn more
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
Improve decision support & research outcomes
With structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!
See the data
Improve decision support & research outcomes with our structured adverse effects data.
See a data sample
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 medium-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 4 and 12 carbon atoms.
Kingdom
Organic compounds
Super Class
Lipids and lipid-like molecules
Class
Fatty Acyls
Sub Class
Fatty acids and conjugates
Direct Parent
Medium-chain fatty acids
Alternative Parents
Methyl-branched fatty acids / Amino fatty acids / Organic carbonic acids and derivatives / Carbamic acids / Amino acids / Monocarboxylic acids and derivatives / Carboxylic acids / Organopnictogen compounds / Organic oxides / Monoalkylamines
show 2 more
Substituents
Aliphatic acyclic compound / Amine / Amino acid / Amino acid or derivatives / Amino fatty acid / Branched fatty acid / Carbamic acid / Carbamic acid derivative / Carbonic acid derivative / Carbonyl group
show 14 more
Molecular Framework
Aliphatic acyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
OQNJZSIPDMTUAJ-JGVFFNPUSA-N
InChI
InChI=1S/C10H20N2O4/c1-7(11)8(12-10(15)16)5-3-2-4-6-9(13)14/h7-8,12H,2-6,11H2,1H3,(H,13,14)(H,15,16)/t7-,8+/m0/s1
IUPAC Name
(7R,8S)-8-amino-7-(carboxyamino)nonanoic acid
SMILES
C[C@H](N)[C@@H](CCCCCC(O)=O)NC(O)=O

References

General References
Not Available
PubChem Compound
444640
PubChem Substance
46505130
ChemSpider
392515
ZINC
ZINC000002046976
PDBe Ligand
DSD
PDB Entries
1daf / 1dag / 1dai / 6cve

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 Solubility3.33 mg/mLALOGPS
logP-2.5ALOGPS
logP-1.8Chemaxon
logS-1.8ALOGPS
pKa (Strongest Acidic)3.71Chemaxon
pKa (Strongest Basic)9.45Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count5Chemaxon
Hydrogen Donor Count4Chemaxon
Polar Surface Area112.65 Å2Chemaxon
Rotatable Bond Count8Chemaxon
Refractivity57.6 m3·mol-1Chemaxon
Polarizability24.62 Å3Chemaxon
Number of Rings0Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption-0.6974
Blood Brain Barrier+0.8633
Caco-2 permeable-0.8016
P-glycoprotein substrateSubstrate0.5673
P-glycoprotein inhibitor INon-inhibitor0.9425
P-glycoprotein inhibitor IINon-inhibitor0.9803
Renal organic cation transporterNon-inhibitor0.9469
CYP450 2C9 substrateNon-substrate0.7931
CYP450 2D6 substrateNon-substrate0.8311
CYP450 3A4 substrateNon-substrate0.709
CYP450 1A2 substrateNon-inhibitor0.8384
CYP450 2C9 inhibitorNon-inhibitor0.919
CYP450 2D6 inhibitorNon-inhibitor0.9534
CYP450 2C19 inhibitorNon-inhibitor0.9429
CYP450 3A4 inhibitorNon-inhibitor0.9516
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9933
Ames testNon AMES toxic0.8515
CarcinogenicityNon-carcinogens0.9043
BiodegradationNot ready biodegradable0.8975
Rat acute toxicity1.9406 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9745
hERG inhibition (predictor II)Non-inhibitor0.9608
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-MSsplash10-00kf-7900000000-6960de60c740a9c66a10
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0159-0590000000-6cc4ca95482df0ea6af8
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-03l0-2790000000-833f08432046e74d4048
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-00du-3910000000-4f3eff697eb6bf44a1b9
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0629-5910000000-26df0961279f73d61d90
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-9600000000-814bdceff1d190541127
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0603-9400000000-0ef32cd7b0e4956c6019
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]-155.50853
predicted
DeepCCS 1.0 (2019)
[M+H]+157.86656
predicted
DeepCCS 1.0 (2019)
[M+Na]+163.9598
predicted
DeepCCS 1.0 (2019)

Targets

Build, predict & validate machine-learning models
Use our structured and evidence-based datasets to unlock new
insights and accelerate drug research.
Learn more
Use our structured and evidence-based datasets to unlock new insights and accelerate drug research.
Learn more
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