You are using an unsupported browser. Please upgrade your browser to a newer version to get the best experience on DrugBank.
Identification
Name5-Amino-5-Deoxy-Cellobiono-1,5-Lactam
Accession NumberDB04096  (EXPT00398)
TypeSmall Molecule
GroupsExperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
SaltsNot Available
Brand namesNot Available
Brand mixturesNot Available
CategoriesNot Available
CAS numberNot Available
WeightAverage: 341.3117
Monoisotopic: 341.132195961
Chemical FormulaC12H23NO10
InChI KeyABKILQNIPWRUHO-IHLXQJDHSA-N
InChI
InChI=1S/C12H23NO10/c14-1-3-10(7(18)8(19)11(21)13-3)23-12-9(20)6(17)5(16)4(2-15)22-12/h3-21H,1-2H2/t3-,4-,5-,6+,7-,8-,9-,10+,11+,12+/m0/s1
IUPAC Name
(2R,3S,4S,5R,6S)-6-(hydroxymethyl)-5-{[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}piperidine-2,3,4-triol
SMILES
OC[C@@H]1N[C@H](O)[C@@H](O)[C@H](O)[C@@H]1O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O
Mass SpecNot Available
Taxonomy
KingdomOrganic Compounds
SuperclassOrganooxygen Compounds
ClassCarbohydrates and Carbohydrate Conjugates
SubclassGlycosyl Compounds
Direct parentO-glycosyl Compounds
Alternative parentsHexoses; Oxanes; Piperidines; Secondary Alcohols; 1,2-Aminoalcohols; 1,2-Diols; Hemiaminals; Dialkylamines; Acetals; Polyamines; Primary Alcohols
Substituentsoxane; monosaccharide; piperidine; 1,2-aminoalcohol; hemiaminal; 1,2-diol; polyol; secondary alcohol; secondary aliphatic amine; primary alcohol; polyamine; secondary amine; acetal; ether; amine; alcohol; organonitrogen compound
Classification descriptionThis compound belongs to the o-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond.
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 - 0.8831
Blood Brain Barrier - 0.8041
Caco-2 permeable - 0.765
P-glycoprotein substrate Non-substrate 0.53
P-glycoprotein inhibitor I Non-inhibitor 0.8386
P-glycoprotein inhibitor II Non-inhibitor 0.9773
Renal organic cation transporter Non-inhibitor 0.8662
CYP450 2C9 substrate Non-substrate 0.8159
CYP450 2D6 substrate Non-substrate 0.8313
CYP450 3A4 substrate Non-substrate 0.5836
CYP450 1A2 substrate Non-inhibitor 0.9265
CYP450 2C9 substrate Non-inhibitor 0.929
CYP450 2D6 substrate Non-inhibitor 0.9147
CYP450 2C19 substrate Non-inhibitor 0.9393
CYP450 3A4 substrate Non-inhibitor 0.9798
CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.938
Ames test Non AMES toxic 0.7779
Carcinogenicity Non-carcinogens 0.9655
Biodegradation Not ready biodegradable 0.6941
Rat acute toxicity 1.8898 LD50, mol/kg Not applicable
hERG inhibition (predictor I) Weak inhibitor 0.9888
hERG inhibition (predictor II) Non-inhibitor 0.8702
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
Statesolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
Water Solubility366.0ALOGPS
logP-2.9ALOGPS
logP-5ChemAxon
logS0.03ALOGPS
pKa (Strongest Acidic)11.98ChemAxon
pKa (Strongest Basic)7.03ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count11ChemAxon
Hydrogen Donor Count9ChemAxon
Polar Surface Area192.33 Å2ChemAxon
Rotatable Bond Count4ChemAxon
Refractivity70.02 m3·mol-1ChemAxon
Polarizability31.89 Å3ChemAxon
Number of Rings2ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
SpectraNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
External Links
ResourceLink
PubChem Compound46936886
PubChem Substance46508417
HETABL
ATC CodesNot Available
AHFS CodesNot Available
PDB Entries
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available
Comments
comments powered by Disqus
Drug created on June 13, 2005 07:24 / Updated on September 16, 2013 17:23