NAV

2''-O-[N-(3-(aminopropyl)2-aminoethyl]paromomycin

Identification

Generic Name
2''-O-[N-(3-(aminopropyl)2-aminoethyl]paromomycin
DrugBank Accession Number
DB04717
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Similar Structures
Weight
Average: 715.7907
Monoisotopic: 715.396349567
Chemical Formula
C28H57N7O14
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
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
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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 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
PubChem Compound
16658532
PubChem Substance
46505621
ChemSpider
17591776
ChEMBL
CHEMBL412763
ZINC
ZINC000095540249
PDBe Ligand
JS4
PDB Entries
2bee

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 Solubility29.2 mg/mLALOGPS
logP-2.7ALOGPS
logP-8.8Chemaxon
logS-1.4ALOGPS
pKa (Strongest Acidic)13.09Chemaxon
pKa (Strongest Basic)10.2Chemaxon
Physiological Charge7Chemaxon
Hydrogen Acceptor Count21Chemaxon
Hydrogen Donor Count14Chemaxon
Polar Surface Area374.37 Å2Chemaxon
Rotatable Bond Count16Chemaxon
Refractivity164.53 m3·mol-1Chemaxon
Polarizability73.53 Å3Chemaxon
Number of Rings4Chemaxon
Bioavailability0Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleYesChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption-0.7947
Blood Brain Barrier-0.9452
Caco-2 permeable-0.7205
P-glycoprotein substrateSubstrate0.6353
P-glycoprotein inhibitor INon-inhibitor0.6984
P-glycoprotein inhibitor IINon-inhibitor0.7641
Renal organic cation transporterNon-inhibitor0.7039
CYP450 2C9 substrateNon-substrate0.8333
CYP450 2D6 substrateNon-substrate0.7807
CYP450 3A4 substrateNon-substrate0.6058
CYP450 1A2 substrateNon-inhibitor0.878
CYP450 2C9 inhibitorNon-inhibitor0.9305
CYP450 2D6 inhibitorNon-inhibitor0.9205
CYP450 2C19 inhibitorNon-inhibitor0.9219
CYP450 3A4 inhibitorNon-inhibitor0.9787
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9548
Ames testNon AMES toxic0.6937
CarcinogenicityNon-carcinogens0.9666
BiodegradationNot ready biodegradable0.8615
Rat acute toxicity1.8499 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.8302
hERG inhibition (predictor II)Non-inhibitor0.6131
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 MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-07vj-0600096800-93f3a8ca5881e4994f3f
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-03di-0101022900-2632c52d4a528b778dae
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-07bg-0901053300-82250731b0e1e8304374
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-03di-3701009500-75f5a5b7a9a481ad028f
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-00ke-2401197400-198dab9d877613215bef
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0gxx-3215359300-603a69e096cf499a163f
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-241.54597
predicted
DeepCCS 1.0 (2019)
[M+H]+243.19917
predicted
DeepCCS 1.0 (2019)
[M+Na]+249.356
predicted
DeepCCS 1.0 (2019)

Drug created at September 11, 2007 17:49 / Updated at June 12, 2020 16:52