MGB-BP-3
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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
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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
- Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!Improve decision support & research outcomes with our structured adverse effects data.
- 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
- External Links
- PubChem Compound
- 23730143
- PubChem Substance
- 347829046
- ChemSpider
- 23299672
- ChEMBL
- CHEMBL236345
- ZINC
- ZINC000028864451
Clinical Trials
- Clinical Trials
Phase Status Purpose Conditions Count 2 Completed Treatment Clostridium Difficile Infection (CDI) 1 1 Completed Treatment Healthy 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
Property Value Source Water Solubility 0.00445 mg/mL ALOGPS logP 4.3 ALOGPS logP 3.98 Chemaxon logS -5.2 ALOGPS pKa (Strongest Acidic) 14.23 Chemaxon pKa (Strongest Basic) 5.99 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 6 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 122.52 Å2 Chemaxon Rotatable Bond Count 10 Chemaxon Refractivity 186.64 m3·mol-1 Chemaxon Polarizability 72.45 Å3 Chemaxon Number of Rings 6 Chemaxon Bioavailability 1 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon - Predicted ADMET Features
- Not Available
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 247.75081 predictedDeepCCS 1.0 (2019) [M+H]+ 249.5757 predictedDeepCCS 1.0 (2019) [M+Na]+ 255.18155 predictedDeepCCS 1.0 (2019)
Drug created at October 21, 2016 01:03 / Updated at June 12, 2020 16:53