2''-O-[N-(3-(aminopropyl)2-aminoethyl]paromomycin
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Identification
- Generic Name
- 2''-O-[N-(3-(aminopropyl)2-aminoethyl]paromomycin
- DrugBank Accession Number
- DB04717
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 715.7907
Monoisotopic: 715.396349567 - Chemical Formula
- C28H57N7O14
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
- Not Available
- 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 4,5-disubstituted 2-deoxystreptamines. These are 2-deoxystreptamine aminoglycosides that a glycosidically linked to a pyranose of furanose unit at the C4- and C5-positions.
- Kingdom
- Organic compounds
- Super Class
- Organic oxygen compounds
- Class
- Organooxygen compounds
- Sub Class
- Carbohydrates and carbohydrate conjugates
- Direct Parent
- 4,5-disubstituted 2-deoxystreptamines
- Alternative Parents
- O-glycosyl compounds / Disaccharides / Aminocyclitols and derivatives / Cyclohexanols / Cyclohexylamines / Oxanes / Tetrahydrofurans / 1,2-aminoalcohols / Acetals / Oxacyclic compounds show 6 more
- Substituents
- 1,2-aminoalcohol / 4,5-disubstituted 2-deoxystreptamine / Acetal / Alcohol / Aliphatic heteromonocyclic compound / Amine / Aminocyclitol or derivatives / Cyclic alcohol / Cyclitol or derivatives / Cyclohexanol show 20 more
- Molecular Framework
- Aliphatic heteromonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- FJVLHNJZMYGVLT-XXJRHLBLSA-N
- InChI
- InChI=1S/C28H57N7O14/c29-2-1-3-35-4-5-43-25-23(48-26-15(33)20(41)18(39)12(7-30)44-26)14(9-37)46-28(25)49-24-17(38)10(31)6-11(32)22(24)47-27-16(34)21(42)19(40)13(8-36)45-27/h10-28,35-42H,1-9,29-34H2/t10-,11+,12+,13-,14-,15-,16-,17+,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28+/m1/s1
- IUPAC Name
- (2S,3S,4R,5R,6R)-5-amino-2-(aminomethyl)-6-{[(2R,3R,4R,5S)-4-{2-[(3-aminopropyl)amino]ethoxy}-5-{[(1R,2R,3S,5R,6S)-3,5-diamino-2-{[(2S,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-hydroxycyclohexyl]oxy}-2-(hydroxymethyl)oxolan-3-yl]oxy}oxane-3,4-diol
- SMILES
- NCCCNCCO[C@H]1[C@H](O[C@@H]2[C@@H](O)[C@H](N)C[C@H](N)[C@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2N)O[C@H](CO)[C@H]1O[C@H]1O[C@@H](CN)[C@@H](O)[C@H](O)[C@H]1N
References
- General References
- Not Available
- External Links
- PubChem Compound
- 16658532
- PubChem Substance
- 46505621
- ChemSpider
- 17591776
- ChEMBL
- CHEMBL412763
- ZINC
- ZINC000095540249
- PDBe Ligand
- JS4
- PDB Entries
- 2bee
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 29.2 mg/mL ALOGPS logP -2.7 ALOGPS logP -8.8 Chemaxon logS -1.4 ALOGPS pKa (Strongest Acidic) 13.09 Chemaxon pKa (Strongest Basic) 10.2 Chemaxon Physiological Charge 7 Chemaxon Hydrogen Acceptor Count 21 Chemaxon Hydrogen Donor Count 14 Chemaxon Polar Surface Area 374.37 Å2 Chemaxon Rotatable Bond Count 16 Chemaxon Refractivity 164.53 m3·mol-1 Chemaxon Polarizability 73.53 Å3 Chemaxon Number of Rings 4 Chemaxon Bioavailability 0 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption - 0.7947 Blood Brain Barrier - 0.9452 Caco-2 permeable - 0.7205 P-glycoprotein substrate Substrate 0.6353 P-glycoprotein inhibitor I Non-inhibitor 0.6984 P-glycoprotein inhibitor II Non-inhibitor 0.7641 Renal organic cation transporter Non-inhibitor 0.7039 CYP450 2C9 substrate Non-substrate 0.8333 CYP450 2D6 substrate Non-substrate 0.7807 CYP450 3A4 substrate Non-substrate 0.6058 CYP450 1A2 substrate Non-inhibitor 0.878 CYP450 2C9 inhibitor Non-inhibitor 0.9305 CYP450 2D6 inhibitor Non-inhibitor 0.9205 CYP450 2C19 inhibitor Non-inhibitor 0.9219 CYP450 3A4 inhibitor Non-inhibitor 0.9787 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9548 Ames test Non AMES toxic 0.6937 Carcinogenicity Non-carcinogens 0.9666 Biodegradation Not ready biodegradable 0.8615 Rat acute toxicity 1.8499 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.8302 hERG inhibition (predictor II) Non-inhibitor 0.6131
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 241.54597 predictedDeepCCS 1.0 (2019) [M+H]+ 243.19917 predictedDeepCCS 1.0 (2019) [M+Na]+ 249.356 predictedDeepCCS 1.0 (2019)
Drug created at September 11, 2007 17:49 / Updated at June 12, 2020 16:52