7,8-Diamino-Nonanoic Acid

Identification

Name
7,8-Diamino-Nonanoic Acid
Accession Number
DB01715
Description
Not Available
Type
Small Molecule
Groups
Experimental
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Structure
Thumb
Weight
Average: 188.2673
Monoisotopic: 188.152477894
Chemical Formula
C9H20N2O2
Synonyms
Not Available

Pharmacology

Indication
Not Available
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
Affected organisms
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 / Amino acids / Monocarboxylic acids and derivatives / Carboxylic acids / Organopnictogen compounds / Organic oxides / Monoalkylamines / Hydrocarbon derivatives / Carbonyl compounds
Substituents
Aliphatic acyclic compound / Amine / Amino acid / Amino acid or derivatives / Amino fatty acid / Branched fatty acid / Carbonyl group / Carboxylic acid / Carboxylic acid derivative / Hydrocarbon derivative
Molecular Framework
Aliphatic acyclic compounds
External Descriptors
7,8-diaminononanoic acid (CHEBI:42085)

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
KCEGBPIYGIWCDH-JGVFFNPUSA-N
InChI
InChI=1S/C9H20N2O2/c1-7(10)8(11)5-3-2-4-6-9(12)13/h7-8H,2-6,10-11H2,1H3,(H,12,13)/t7-,8+/m0/s1
IUPAC Name
(7R,8S)-7,8-diaminononanoic acid
SMILES

References

General References
Not Available
PubChem Compound
445025
PubChem Substance
46508244
ChemSpider
392785
ChEBI
42085
ZINC
ZINC000019364244
PDBe Ligand
DNN
PDB Entries
1a82 / 1dah

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 Solubility4.94 mg/mLALOGPS
logP-2.1ALOGPS
logP-1.9ChemAxon
logS-1.6ALOGPS
pKa (Strongest Acidic)4.73ChemAxon
pKa (Strongest Basic)9.97ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area89.34 Å2ChemAxon
Rotatable Bond Count7ChemAxon
Refractivity51.3 m3·mol-1ChemAxon
Polarizability21.85 Å3ChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.6464
Blood Brain Barrier+0.7921
Caco-2 permeable-0.7211
P-glycoprotein substrateSubstrate0.5433
P-glycoprotein inhibitor INon-inhibitor0.9706
P-glycoprotein inhibitor IINon-inhibitor0.9937
Renal organic cation transporterNon-inhibitor0.8945
CYP450 2C9 substrateNon-substrate0.8474
CYP450 2D6 substrateNon-substrate0.7891
CYP450 3A4 substrateNon-substrate0.7628
CYP450 1A2 substrateNon-inhibitor0.7402
CYP450 2C9 inhibitorNon-inhibitor0.9559
CYP450 2D6 inhibitorNon-inhibitor0.9635
CYP450 2C19 inhibitorNon-inhibitor0.9743
CYP450 3A4 inhibitorNon-inhibitor0.9472
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9902
Ames testNon AMES toxic0.8702
CarcinogenicityNon-carcinogens0.8156
BiodegradationNot ready biodegradable0.7899
Rat acute toxicity1.5127 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9587
hERG inhibition (predictor II)Non-inhibitor0.9341
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

Targets

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. [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 June 12, 2020 10:51

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