7,8-Diamino-Nonanoic Acid
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Identification
- Generic Name
- 7,8-Diamino-Nonanoic Acid
- DrugBank Accession Number
- DB01715
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 188.2673
Monoisotopic: 188.152477894 - Chemical Formula
- C9H20N2O2
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UATP-dependent dethiobiotin synthetase BioD 1 Not Available Escherichia 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 outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!Improve decision support & research outcomes with our structured adverse effects data.
- 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 / 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)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- KZX7WEN2ZL
- 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
- C[C@H](N)[C@H](N)CCCCCC(O)=O
References
Clinical Trials
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
Property Value Source Water Solubility 4.94 mg/mL ALOGPS logP -2.1 ALOGPS logP -1.9 Chemaxon logS -1.6 ALOGPS pKa (Strongest Acidic) 4.73 Chemaxon pKa (Strongest Basic) 9.97 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 89.34 Å2 Chemaxon Rotatable Bond Count 7 Chemaxon Refractivity 51.3 m3·mol-1 Chemaxon Polarizability 21.85 Å3 Chemaxon Number of Rings 0 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.6464 Blood Brain Barrier + 0.7921 Caco-2 permeable - 0.7211 P-glycoprotein substrate Substrate 0.5433 P-glycoprotein inhibitor I Non-inhibitor 0.9706 P-glycoprotein inhibitor II Non-inhibitor 0.9937 Renal organic cation transporter Non-inhibitor 0.8945 CYP450 2C9 substrate Non-substrate 0.8474 CYP450 2D6 substrate Non-substrate 0.7891 CYP450 3A4 substrate Non-substrate 0.7628 CYP450 1A2 substrate Non-inhibitor 0.7402 CYP450 2C9 inhibitor Non-inhibitor 0.9559 CYP450 2D6 inhibitor Non-inhibitor 0.9635 CYP450 2C19 inhibitor Non-inhibitor 0.9743 CYP450 3A4 inhibitor Non-inhibitor 0.9472 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9902 Ames test Non AMES toxic 0.8702 Carcinogenicity Non-carcinogens 0.8156 Biodegradation Not ready biodegradable 0.7899 Rat acute toxicity 1.5127 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9587 hERG inhibition (predictor II) Non-inhibitor 0.9341
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-006x-9200000000-fd0faf23da0cbcd41210 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-00di-0900000000-c34d4c7d029821749ab7 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-000i-0900000000-2ab655cac56a35d408b6 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0fxt-9600000000-4fb983e84fe233ac4f72 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-002o-2900000000-609b09dcbaffc093c366 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0535-9100000000-e3e091ebf89b14918a88 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0006-9300000000-811af5a19357e65bcd08 Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 151.3160019 predictedDarkChem Lite v0.1.0 [M-H]- 147.06029 predictedDeepCCS 1.0 (2019) [M+H]+ 153.0526019 predictedDarkChem Lite v0.1.0 [M+H]+ 149.98558 predictedDeepCCS 1.0 (2019) [M+Na]+ 151.9283019 predictedDarkChem Lite v0.1.0 [M+Na]+ 157.59132 predictedDeepCCS 1.0 (2019)
Targets
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- 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
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:51