MGB-BP-3   Click here for help

GtoPdb Ligand ID: 10996

Synonyms: compound 50 [PMID: 17960927] | MGB-BP3
Compound class: Synthetic organic
Comment: MGB-BP-3 is an antibacterial that inhibits bacterial DNA replication [1].

MGB-BP-3 is commercially available from our sponsors

2D Structure
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2D Structure

An image of the ligand's 2D structure. For small molecules with SMILES these are drawn using the NCI/CADD Chemical Identifier Resolver. Click on the image to access the chemical structure search tool with the ligand pre-loaded in the structure editor. For other types of ligands, e.g. longer nucleotides and peptides, a manually drawn representation of the molecule may be provided.

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Physico-chemical Properties
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Physico-chemical Properties

Calculated molecular properties are available for small molecules and natural products (not peptides). Properties were generated using the Chemistry Development Kit (CDK) (Willighagen EL et al. Journal of Cheminformatics vol. 9:33. 2017, doi:10.1186/s13321-017-0220-4; https://cdk.github.io/). All properties were selected to enable the prediction of the Lipinski Rule-of-Five profile or ‘druglikeness’ for each ligand. For more info on each category see the help pages.

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Hydrogen bond acceptors 9
Hydrogen bond donors 3
Rotatable bonds 13
Topological polar surface area 122.52
Molecular weight 631.29
XLogP 4.23
No. Lipinski's rules broken 0

Generated using the Chemistry Development Kit (CDK) (Willighagen EL et al. Journal of Cheminformatics vol. 9:33. 2017, doi:10.1186/s13321-017-0220-4; https://cdk.github.io/)
SMILES / InChI / InChIKey
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SMILES / InChI / InChIKey

SMILES (Simplified Molecular Input Line Entry Specification) A specification for unambiguously describing the structure of chemical molecules using short ASCII strings. Canonical SMILES specify a unique representation of the 2D structure without chiral or isotopic specifications. Isomeric SMILES include chiral specification and isotopes.

Standard InChI (IUPAC International Chemical Identifier) and InChIKey InChI is a non-proprietary, standard, textual identifier for chemical substances designed to facilitate linking of information and database searching. An InChIKey is a simplified version of a full InChI, designed for easier web searching.

Generated using the Chemistry Development Kit (CDK) (Willighagen EL et al. Journal of Cheminformatics vol. 9:33. 2017, doi:10.1186/s13321-017-0220-4; https://cdk.github.io/)

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Canonical SMILES O=C(c1ccc(cc1)/C=C/c1cnc2c(c1)cccc2)Nc1cc(n(c1)C)C(=O)Nc1cc(n(c1)C)C(=O)NCCN1CCOCC1
Isomeric SMILES O=C(c1ccc(cc1)/C=C/c1cnc2c(c1)cccc2)Nc1cc(n(c1)C)C(=O)Nc1cc(n(c1)C)C(=O)NCCN1CCOCC1
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+
InChI Key OEKXCVYZBVOWBR-BQYQJAHWSA-N

Generated using the Chemistry Development Kit (CDK) (Willighagen EL et al. Journal of Cheminformatics vol. 9:33. 2017, doi:10.1186/s13321-017-0220-4; https://cdk.github.io/)
No information available.
Summary of Clinical Use Click here for help
MGB-BP-3 has completed Phase 2 clinical evaluation for C. difficile infection (CDI). A press release from MGB Biopharma reports that the study met its endpoints of safety, efficacy, and dose selection, and they are proposing further development of MGB-BP-3 as a first-line treatment for CDI [2].
Clinical Trials
Clinical Trial ID Title Type Source Comment References
NCT03824795 Study to Assess Safety, Tolerability and Efficacy of Incremental Doses of MGB-BP-3 in Patients With CDAD Phase 2 Interventional MGB Biopharma Limited