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Allosamizoline

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Data Packages
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Identification

Generic Name
Allosamizoline
DrugBank Accession Number
DB04404
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 216.2343
Monoisotopic: 216.11100701
Chemical Formula
C9H16N2O4
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
TargetActionsOrganism
UChitotriosidase-1Not AvailableHumans
UChitinase BNot AvailableSerratia marcescens
UChitinase ANot AvailableSerratia marcescens
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
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as oxazolines. These are organic compounds containing 1,3-oxazoline, a five-membered ring with a nitrogen and an oxygen atoms at the 1- and 3-position, respectively. Additionally, it contains two double bonds.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Azolines
Sub Class
Oxazolines
Direct Parent
Oxazolines
Alternative Parents
Secondary alcohols / Isoureas / Cyclic alcohols and derivatives / Propargyl-type 1,3-dipolar organic compounds / Oxacyclic compounds / Carboximidamides / Azacyclic compounds / Primary alcohols / Organopnictogen compounds / Hydrocarbon derivatives
Substituents
Alcohol / Aliphatic heteropolycyclic compound / Azacycle / Carboximidamide / Cyclic alcohol / Hydrocarbon derivative / Isourea / Organic 1,3-dipolar compound / Organic nitrogen compound / Organic oxygen compound
Molecular Framework
Aliphatic heteropolycyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
MKJAYSJDHSEFRI-PVFLNQBWSA-N
InChI
InChI=1S/C9H16N2O4/c1-11(2)9-10-5-7(14)6(13)4(3-12)8(5)15-9/h4-8,12-14H,3H2,1-2H3/t4-,5-,6-,7-,8+/m1/s1
IUPAC Name
(3aR,4R,5R,6R,6aS)-2-(dimethylamino)-6-(hydroxymethyl)-3aH,4H,5H,6H,6aH-cyclopenta[d][1,3]oxazole-4,5-diol
SMILES
[H][C@]1(O)[C@]([H])(O)[C@@]2([H])N=C(O[C@@]2([H])[C@]1([H])CO)N(C)C

References

General References
Not Available
PubChem Compound
5287673
PubChem Substance
46504658
ChemSpider
4449993
BindingDB
169467
ChEMBL
CHEMBL1230969
ZINC
ZINC000033821203
PDBe Ligand
AMI
PDB Entries
1e6r / 1ffq / 1hkj / 1hkk / 1ll4 / 1llo / 1ogg / 1x6n / 2a3e / 3fy1 …
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Clinical Trials

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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 Solubility49.9 mg/mLALOGPS
logP-1.6ALOGPS
logP-1.7Chemaxon
logS-0.64ALOGPS
pKa (Strongest Acidic)13.12Chemaxon
pKa (Strongest Basic)6.81Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count6Chemaxon
Hydrogen Donor Count3Chemaxon
Polar Surface Area85.52 Å2Chemaxon
Rotatable Bond Count1Chemaxon
Refractivity51.68 m3·mol-1Chemaxon
Polarizability21.73 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.6221
Blood Brain Barrier-0.6471
Caco-2 permeable-0.6578
P-glycoprotein substrateNon-substrate0.5566
P-glycoprotein inhibitor INon-inhibitor0.8877
P-glycoprotein inhibitor IINon-inhibitor0.8572
Renal organic cation transporterNon-inhibitor0.9054
CYP450 2C9 substrateNon-substrate0.7251
CYP450 2D6 substrateNon-substrate0.8071
CYP450 3A4 substrateSubstrate0.5243
CYP450 1A2 substrateNon-inhibitor0.7708
CYP450 2C9 inhibitorNon-inhibitor0.8765
CYP450 2D6 inhibitorNon-inhibitor0.8835
CYP450 2C19 inhibitorNon-inhibitor0.8453
CYP450 3A4 inhibitorNon-inhibitor0.9513
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9766
Ames testNon AMES toxic0.6064
CarcinogenicityNon-carcinogens0.9186
BiodegradationNot ready biodegradable0.9751
Rat acute toxicity2.2560 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9458
hERG inhibition (predictor II)Non-inhibitor0.867
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-MSsplash10-006x-9500000000-eb85a806097a98f1d59d
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-014i-0490000000-031bed17183e70bcf030
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-014r-1950000000-86f34f9192e9b1502f4d
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-014j-1930000000-0a18babb5e0f79ea87f7
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-0900000000-b29e097d6c161987a198
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-01yn-5900000000-eb93648abf6bea8d6925
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-01ox-3900000000-8190288ca6af8fb5aebb
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]-149.28285
predicted
DeepCCS 1.0 (2019)
[M+H]+151.371
predicted
DeepCCS 1.0 (2019)
[M+Na]+157.78188
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Chitotriosidase-1
Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Degrades chitin, chitotriose and chitobiose. May participate in the defense against nematodes and other pathogens. Isoform 3 has no enzymatic activity
Specific Function
chitin binding
Gene Name
CHIT1
Uniprot ID
Q13231
Uniprot Name
Chitotriosidase-1
Molecular Weight
51680.985 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]
Details2. Chitinase B
Kind
Protein
Organism
Serratia marcescens
Pharmacological action
Unknown
General Function
Not Available
Specific Function
carbohydrate binding
Gene Name
chiB
Uniprot ID
P11797
Uniprot Name
Chitinase B
Molecular Weight
55463.97 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]
Details3. Chitinase A
Kind
Protein
Organism
Serratia marcescens
Pharmacological action
Unknown
General Function
Not Available
Specific Function
chitin binding
Gene Name
chiA
Uniprot ID
P07254
Uniprot Name
Chitinase A
Molecular Weight
60978.56 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