NAV

4'-nitrophenyl-3i-thiolaminaritrioside

Identification

Generic Name
4'-nitrophenyl-3i-thiolaminaritrioside
DrugBank Accession Number
DB03990
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Similar Structures
Weight
Average: 641.596
Monoisotopic: 641.162569389
Chemical Formula
C24H35NO17S
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
Classification
Not classified
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
VWNONHZCCMYIGR-VGNFVTAUSA-N
InChI
InChI=1S/C24H35NO17S/c26-5-10-13(29)16(32)17(33)24(41-10)43-21-15(31)12(7-28)40-23(19(21)35)42-20-14(30)11(6-27)39-22(18(20)34)38-9-3-1-8(2-4-9)25(36)37/h1-4,10-24,26-35H,5-7H2/t10-,11?,12-,13-,14?,15-,16+,17-,18?,19-,20?,21+,22?,23+,24+/m1/s1
IUPAC Name
(2S,3R,4S,5S,6R)-2-{[(2S,3S,4S,5R,6R)-2-{[3,5-dihydroxy-2-(hydroxymethyl)-6-(4-nitrophenoxy)oxan-4-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]sulfanyl}-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES
[H][C@]1(CO)O[C@@]([H])(S[C@@]2([H])[C@]([H])(O)[C@@]([H])(CO)O[C@@]([H])(OC3([H])C([H])(O)C([H])(CO)OC([H])(OC4=CC=C(C=C4)N(=O)=O)C3([H])O)[C@]2([H])O)[C@]([H])(O)[C@@]([H])(O)[C@]1([H])O

References

General References
Not Available
PubChem Compound
131704265
PubChem Substance
46508947
PDBe Ligand
LAM
PDB Entries
1j8v / 6jgn / 6jgr / 6l1j

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 Solubility48.3 mg/mLALOGPS
logP-1.7ALOGPS
logP-3.9Chemaxon
logS-1.1ALOGPS
pKa (Strongest Acidic)11.97Chemaxon
pKa (Strongest Basic)-3Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count17Chemaxon
Hydrogen Donor Count10Chemaxon
Polar Surface Area294.27 Å2Chemaxon
Rotatable Bond Count10Chemaxon
Refractivity138.69 m3·mol-1Chemaxon
Polarizability59.43 Å3Chemaxon
Number of Rings4Chemaxon
Bioavailability0Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleYesChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption-0.967
Blood Brain Barrier-0.5839
Caco-2 permeable-0.6117
P-glycoprotein substrateNon-substrate0.6709
P-glycoprotein inhibitor INon-inhibitor0.5578
P-glycoprotein inhibitor IINon-inhibitor0.9386
Renal organic cation transporterNon-inhibitor0.8361
CYP450 2C9 substrateNon-substrate0.7565
CYP450 2D6 substrateNon-substrate0.8224
CYP450 3A4 substrateSubstrate0.5168
CYP450 1A2 substrateNon-inhibitor0.5759
CYP450 2C9 inhibitorNon-inhibitor0.7271
CYP450 2D6 inhibitorNon-inhibitor0.8506
CYP450 2C19 inhibitorNon-inhibitor0.6818
CYP450 3A4 inhibitorNon-inhibitor0.9425
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.6778
Ames testNon AMES toxic0.5518
CarcinogenicityNon-carcinogens0.8341
BiodegradationNot ready biodegradable0.9616
Rat acute toxicity2.5053 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.8682
hERG inhibition (predictor II)Non-inhibitor0.6946
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
Not Available
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-216.1372
predicted
DeepCCS 1.0 (2019)
[M+H]+218.03261
predicted
DeepCCS 1.0 (2019)
[M+Na]+224.0926
predicted
DeepCCS 1.0 (2019)

Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52