NAV

MGB-BP-3

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
3D
Similar Structures
Weight
Average: 631.737
Monoisotopic: 631.290702699
Chemical Formula
C36H37N7O4
Synonyms
Not Available
External IDs
  • J2.725.402K
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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
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 Volunteers (HV)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/MSsplash10-053r-0097018000-a182890833834879d04b
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-3054009000-1f102c0f86aae61bffaa
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4i-0190013000-b1049799855eeaea276b
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0ue9-1219002000-e5dd5d92f8e4b00942c3
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0pc0-0693233000-ef3497ff3200b867a1fc
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-02ix-3900122000-f76c80888bd7dc4a6750
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-247.75081
predicted
DeepCCS 1.0 (2019)
[M+H]+249.5757
predicted
DeepCCS 1.0 (2019)
[M+Na]+255.18155
predicted
DeepCCS 1.0 (2019)

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