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Identification
NameAllosamizoline
Accession NumberDB04404  (EXPT00509)
Typesmall molecule
Groupsexperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
SaltsNot Available
Brand namesNot Available
Brand mixturesNot Available
CategoriesNot Available
CAS numberNot Available
WeightAverage: 216.2343
Monoisotopic: 216.11100701
Chemical FormulaC9H16N2O4
InChI KeyMKJAYSJDHSEFRI-YMVPXFTJSA-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-/m0/s1
IUPAC Name
(3aR,4R,5S,6S,6aS)-2-(dimethylamino)-6-(hydroxymethyl)-3aH,4H,5H,6H,6aH-cyclopenta[d][1,3]oxazole-4,5-diol
SMILES
CN(C)C1=N[C@@H]2[C@@H](O)[C@@H](O)[C@H](CO)[C@@H]2O1
Mass SpecNot Available
Taxonomy
KingdomOrganic Compounds
SuperclassOrganooxygen Compounds
ClassAlcohols and Polyols
SubclassCyclic Alcohols and Derivatives
Direct parentCyclic Alcohols and Derivatives
Alternative parentsTertiary Amines; Secondary Alcohols; 1,2-Diols; Polyamines; Primary Alcohols
Substituentspolyamine; primary alcohol; amine; organonitrogen compound
Classification descriptionThis compound belongs to the cyclic alcohols and derivatives. These are organic compounds containing an aliphatic ring substituted with at least one hydroxyl group.
Pharmacology
IndicationNot Available
PharmacodynamicsNot Available
Mechanism of actionNot Available
AbsorptionNot Available
Volume of distributionNot Available
Protein bindingNot Available
Metabolism
Route of eliminationNot Available
Half lifeNot Available
ClearanceNot Available
ToxicityNot Available
Affected organismsNot Available
PathwaysNot Available
SNP Mediated EffectsNot Available
SNP Mediated Adverse Drug ReactionsNot Available
ADMET
Predicted ADMET features
Property Value Probability
Human Intestinal Absorption + 0.6221
Blood Brain Barrier - 0.6471
Caco-2 permeable - 0.6578
P-glycoprotein substrate Non-substrate 0.5566
P-glycoprotein inhibitor I Non-inhibitor 0.8877
P-glycoprotein inhibitor II Non-inhibitor 0.8572
Renal organic cation transporter Non-inhibitor 0.9054
CYP450 2C9 substrate Non-substrate 0.7251
CYP450 2D6 substrate Non-substrate 0.8071
CYP450 3A4 substrate Substrate 0.5243
CYP450 1A2 substrate Non-inhibitor 0.7708
CYP450 2C9 substrate Non-inhibitor 0.8765
CYP450 2D6 substrate Non-inhibitor 0.8835
CYP450 2C19 substrate Non-inhibitor 0.8453
CYP450 3A4 substrate Non-inhibitor 0.9513
CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9766
Ames test Non AMES toxic 0.6064
Carcinogenicity Non-carcinogens 0.9186
Biodegradation Not ready biodegradable 0.9751
Rat acute toxicity 2.2560 LD50, mol/kg Not applicable
hERG inhibition (predictor I) Weak inhibitor 0.9458
hERG inhibition (predictor II) Non-inhibitor 0.867
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
Statesolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
water solubility4.99e+01 g/lALOGPS
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 area85.52ChemAxon
rotatable bond count1ChemAxon
refractivity51.68ChemAxon
polarizability21.77ChemAxon
number of rings2ChemAxon
bioavailability1ChemAxon
rule of fiveYesChemAxon
Ghose filterNoChemAxon
Veber's ruleNoChemAxon
MDDR-like ruleNoChemAxon
Spectra
SpectraNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
External Links
ResourceLink
PubChem Compound46936968
PubChem Substance46504658
ChemSpider2011
HETAMI
ATC CodesNot Available
AHFS CodesNot Available
PDB Entries
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

Targets

1. Chitinase B

Kind: protein

Organism: Serratia marcescens

Pharmacological action: unknown

Components

Name UniProt ID Details
Chitinase B P11797 Details

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
  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

2. Chitinase A

Kind: protein

Organism: Serratia marcescens

Pharmacological action: unknown

Components

Name UniProt ID Details
Chitinase A P07254 Details

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
  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

3. Chitotriosidase-1

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
Chitotriosidase-1 Q13231 Details

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
  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

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Drug created on June 13, 2005 07:24 / Updated on September 16, 2013 17:24