5-Amino-5-Deoxy-Cellobiono-1,5-Lactam

Identification

Name
5-Amino-5-Deoxy-Cellobiono-1,5-Lactam
Accession Number
DB04096  (EXPT00398)
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
Categories
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 339.2958
Monoisotopic: 339.116545897
Chemical Formula
C12H21NO10
InChI Key
WXSNJJDPPISYEF-ZNLUKOTNSA-N
InChI
InChI=1S/C12H21NO10/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/h3-10,12,14-20H,1-2H2,(H,13,21)/t3-,4-,5-,6+,7-,8-,9-,10-,12+/m1/s1
IUPAC Name
(3R,4R,5R,6R)-6-(hydroxymethyl)-5-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4,5,6-tetrahydropyridine-2,3,4-triol
SMILES

Pharmacology

Indication
Not Available
Structured Indications
Not Available
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
Toxicity
Not Available
Affected organisms
Not Available
Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
PubChem Compound
447325
PubChem Substance
46508417
ChemSpider
394455
HET
ABL
PDB Entries
1naa / 2axr / 3rja / 4qi5

Clinical Trials

Clinical Trials
Not Available

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 Solubility176.0 mg/mLALOGPS
logP-2.8ALOGPS
logP-4.4ChemAxon
logS-0.28ALOGPS
pKa (Strongest Acidic)4.61ChemAxon
pKa (Strongest Basic)1.24ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count11ChemAxon
Hydrogen Donor Count8ChemAxon
Polar Surface Area192.66 Å2ChemAxon
Rotatable Bond Count4ChemAxon
Refractivity69.66 m3·mol-1ChemAxon
Polarizability30.79 Å3ChemAxon
Number of Rings2ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption-0.8831
Blood Brain Barrier-0.8041
Caco-2 permeable-0.765
P-glycoprotein substrateNon-substrate0.53
P-glycoprotein inhibitor INon-inhibitor0.8386
P-glycoprotein inhibitor IINon-inhibitor0.9773
Renal organic cation transporterNon-inhibitor0.8662
CYP450 2C9 substrateNon-substrate0.8159
CYP450 2D6 substrateNon-substrate0.8313
CYP450 3A4 substrateNon-substrate0.5836
CYP450 1A2 substrateNon-inhibitor0.9265
CYP450 2C9 inhibitorNon-inhibitor0.929
CYP450 2D6 inhibitorNon-inhibitor0.9147
CYP450 2C19 inhibitorNon-inhibitor0.9393
CYP450 3A4 inhibitorNon-inhibitor0.9798
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.938
Ames testNon AMES toxic0.7779
CarcinogenicityNon-carcinogens0.9655
BiodegradationNot ready biodegradable0.6941
Rat acute toxicity1.8898 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9888
hERG inhibition (predictor II)Non-inhibitor0.8702
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/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Taxonomy

Description
This compound belongs to the class of organic compounds known as o-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond.
Kingdom
Organic compounds
Super Class
Organic oxygen compounds
Class
Organooxygen compounds
Sub Class
Carbohydrates and carbohydrate conjugates
Direct Parent
O-glycosyl compounds
Alternative Parents
Disaccharides / Delta lactams / Piperidinones / Oxanes / Secondary carboxylic acid amides / Secondary alcohols / Acetals / Azacyclic compounds / Polyols / Oxacyclic compounds
show 6 more
Substituents
Disaccharide / O-glycosyl compound / Delta-lactam / Piperidinone / Oxane / Piperidine / Secondary carboxylic acid amide / Secondary alcohol / Carboxamide group / Lactam
show 15 more
Molecular Framework
Aliphatic heteromonocyclic compounds
External Descriptors
Not Available

Drug created on June 13, 2005 07:24 / Updated on December 01, 2017 15:23