NAV

BV2

Identification

Generic Name
BV2
DrugBank Accession Number
DB02574
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Similar Structures
Weight
Average: 1198.2335
Monoisotopic: 1197.540113267
Chemical Formula
C51H79N11O22
Synonyms
Not Available

Pharmacology

Indication

Not Available

Reduce drug development failure rates
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Contraindications & Blackbox Warnings
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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UCholera enterotoxin subunit BNot AvailableVibrio cholerae serotype O1 (strain ATCC 39315 / El Tor Inaba N16961)
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
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose.
Kingdom
Organic compounds
Super Class
Organic oxygen compounds
Class
Organooxygen compounds
Sub Class
Carbohydrates and carbohydrate conjugates
Direct Parent
Phenolic glycosides
Alternative Parents
O-glycosyl compounds / Nitrobenzenes / Phenoxy compounds / Phenol ethers / Nitroaromatic compounds / N-alkylpiperazines / Oxanes / Monosaccharides / Trialkylamines / Secondary alcohols
show 13 more
Substituents
1,4-diazinane / Acetal / Alcohol / Allyl-type 1,3-dipolar organic compound / Amine / Aromatic heteromonocyclic compound / Azacycle / Benzenoid / C-nitro compound / Carboximidic acid
show 31 more
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
RJLCAAJYVGPDFG-LNGNCPBTSA-N
InChI
InChI=1S/C51H79N11O22/c52-33(29-79-50(73)55-7-3-11-59-17-13-57(14-18-59)9-1-5-53-46(71)31-21-34(61(75)76)25-36(23-31)81-48-44(69)42(67)40(65)38(27-63)83-48)30-80-51(74)56-8-4-12-60-19-15-58(16-20-60)10-2-6-54-47(72)32-22-35(62(77)78)26-37(24-32)82-49-45(70)43(68)41(66)39(28-64)84-49/h21-26,33,38-45,48-49,63-70H,1-20,27-30,52H2,(H,53,71)(H,54,72)(H,55,73)(H,56,74)/t33?,38-,39?,40+,41?,42+,43?,44-,45?,48+,49?/m1/s1
IUPAC Name
2-amino-3-({[3-(4-{3-[(3-nitro-5-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)formamido]propyl}piperazin-1-yl)propyl]carbamoyl}oxy)propyl N-[3-(4-{3-[(3-nitro-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)formamido]propyl}piperazin-1-yl)propyl]carbamate
SMILES
NC(COC(=O)NCCCN1CCN(CCCNC(=O)C2=CC(=CC(OC3OC(CO)C(O)C(O)C3O)=C2)[N+]([O-])=O)CC1)COC(=O)NCCCN1CCN(CCCNC(=O)C2=CC(=CC(O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)=C2)[N+]([O-])=O)CC1

References

General References
Not Available
PubChem Compound
131704208
PubChem Substance
46508919
PDBe Ligand
BV2
PDB Entries
1rd9

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 Solubility0.691 mg/mLALOGPS
logP-0.03ALOGPS
logP-4.8Chemaxon
logS-3.2ALOGPS
pKa (Strongest Acidic)12.01Chemaxon
pKa (Strongest Basic)8.72Chemaxon
Physiological Charge3Chemaxon
Hydrogen Acceptor Count25Chemaxon
Hydrogen Donor Count13Chemaxon
Polar Surface Area458.88 Å2Chemaxon
Rotatable Bond Count32Chemaxon
Refractivity292.24 m3·mol-1Chemaxon
Polarizability125.79 Å3Chemaxon
Number of Rings6Chemaxon
Bioavailability0Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleYesChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption-0.6089
Blood Brain Barrier-0.7153
Caco-2 permeable-0.6485
P-glycoprotein substrateSubstrate0.7891
P-glycoprotein inhibitor INon-inhibitor0.5243
P-glycoprotein inhibitor IINon-inhibitor0.891
Renal organic cation transporterNon-inhibitor0.8975
CYP450 2C9 substrateNon-substrate0.8941
CYP450 2D6 substrateNon-substrate0.8402
CYP450 3A4 substrateSubstrate0.5245
CYP450 1A2 substrateNon-inhibitor0.8152
CYP450 2C9 inhibitorNon-inhibitor0.8394
CYP450 2D6 inhibitorNon-inhibitor0.863
CYP450 2C19 inhibitorNon-inhibitor0.7882
CYP450 3A4 inhibitorNon-inhibitor0.7417
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9281
Ames testAMES toxic0.646
CarcinogenicityNon-carcinogens0.8643
BiodegradationNot ready biodegradable0.8013
Rat acute toxicity2.5933 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Strong inhibitor0.5118
hERG inhibition (predictor II)Inhibitor0.7288
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

Targets

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Details1. Cholera enterotoxin subunit B
Kind
Protein
Organism
Vibrio cholerae serotype O1 (strain ATCC 39315 / El Tor Inaba N16961)
Pharmacological action
Unknown
General Function
Host cell surface binding
Specific Function
The B subunit pentameric ring directs the A subunit to its target by binding to the GM1 gangliosides present on the surface of the intestinal epithelial cells. It can bind five GM1 gangliosides. It...
Gene Name
ctxB
Uniprot ID
P01556
Uniprot Name
Cholera enterotoxin subunit B
Molecular Weight
13957.055 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 August 01, 2020 13:43