This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.

Identification

Generic Name
MGB-BP-3
DrugBank Accession Number
DB12892
Background

Mgb Bp 3 is under investigation in clinical trial NCT02518607 (Safety, Blood Levels and Effects of MGB-BP-3).

Type
Small Molecule
Groups
Investigational
Structure
Weight
Average: 631.737
Monoisotopic: 631.290702699
Chemical Formula
C36H37N7O4
Synonyms
Not Available
External IDs
  • J2.725.402K

Pharmacology

Indication

Not Available

Reduce drug development failure rates
Build, train, & validate machine-learning models
with evidence-based and structured datasets.
See how
Build, train, & validate predictive machine-learning models with structured datasets.
See how
Contraindications & Blackbox Warnings
Avoid life-threatening adverse drug events
Improve clinical decision support with information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.
Learn more
Avoid life-threatening adverse drug events & improve clinical decision support.
Learn more
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
Improve decision support & research outcomes
With structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates.
Learn more
Improve decision support & research outcomes with our structured adverse effects data.
Learn more
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 quinolines and derivatives. These are compounds containing a quinoline moiety, which consists of a benzene ring fused to a pyrimidine ring to form benzo[b]azabenzene.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Quinolines and derivatives
Sub Class
Not Available
Direct Parent
Quinolines and derivatives
Alternative Parents
Benzamides / 2-heteroaryl carboxamides / Styrenes / Pyrrole carboxamides / Benzoyl derivatives / Pyridines and derivatives / Morpholines / N-methylpyrroles / Heteroaromatic compounds / Amino acids and derivatives
show 7 more
Substituents
2-heteroaryl carboxamide / Amine / Amino acid or derivatives / Aromatic heteropolycyclic compound / Azacycle / Benzamide / Benzenoid / Benzoic acid or derivatives / Benzoyl / Carboxamide group
show 25 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
532PWU9738
CAS number
1000277-08-6
InChI Key
OEKXCVYZBVOWBR-BQYQJAHWSA-N
InChI
InChI=1S/C36H37N7O4/c1-41-24-30(20-32(41)35(45)37-13-14-43-15-17-47-18-16-43)40-36(46)33-21-29(23-42(33)2)39-34(44)27-11-9-25(10-12-27)7-8-26-19-28-5-3-4-6-31(28)38-22-26/h3-12,19-24H,13-18H2,1-2H3,(H,37,45)(H,39,44)(H,40,46)/b8-7+
IUPAC Name
1-methyl-N-(1-methyl-5-{[2-(morpholin-4-yl)ethyl]carbamoyl}-1H-pyrrol-3-yl)-4-{4-[(E)-2-(quinolin-3-yl)ethenyl]benzamido}-1H-pyrrole-2-carboxamide
SMILES
CN1C=C(NC(=O)C2=CC(NC(=O)C3=CC=C(\C=C\C4=CN=C5C=CC=CC5=C4)C=C3)=CN2C)C=C1C(=O)NCCN1CCOCC1

References

General References
Not Available
PubChem Compound
23730143
PubChem Substance
347829046
ChemSpider
23299672
ChEMBL
CHEMBL236345
ZINC
ZINC000028864451

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
2CompletedTreatmentClostridium Difficile Infection (CDI)1
1CompletedTreatmentHealthy Subjects (HS)1

Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage Forms
Not Available
Prices
Not Available
Patents
Not Available

Properties

State
Not Available
Experimental Properties
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.00445 mg/mLALOGPS
logP4.3ALOGPS
logP3.98ChemAxon
logS-5.2ALOGPS
pKa (Strongest Acidic)14.23ChemAxon
pKa (Strongest Basic)5.99ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area122.52 Å2ChemAxon
Rotatable Bond Count10ChemAxon
Refractivity186.64 m3·mol-1ChemAxon
Polarizability72.45 Å3ChemAxon
Number of Rings6ChemAxon
Bioavailability1ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted ADMET Features
Not Available

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

Drug created at October 21, 2016 01:03 / Updated at June 12, 2020 16:53