Details of the Drug

General Information of Drug (ID: DMPBTVK)

Drug Name

MGB-BP-3

Synonyms

1000277-08-6; MGB-BP3; UNII-532PWU9738; 532PWU9738; J2.725.402K; (E)-1-methyl-4-(1-methyl-4-(4-(2-(quinolin-3-yl)vinyl)benzamido)-1H-pyrrole-2-carboxamido)-N-(2-morpholinoethyl)-1H-pyrrole-2-carboxamide; 1-methyl-N-[1-methyl-5-(2-morpholin-4-ylethylcarbamoyl)pyrrol-3-yl]-4-[[4-[(E)-2-quinolin-3-ylethenyl]benzoyl]amino]pyrrole-2-carboxamide; 4-((4-(4-((E)-2-(3-Quinolyl)vinyl)benzoylamino)-1-methyl-1H-pyrrole-2-yl)carbonylamino)-1-methyl-N-(2-morpholinoethyl)-1H-pyrrole-2-carboxamide; 4-[[4-[4-[(E)-2-(3-Quinolyl)vinyl]benzoylamino]-1-methyl-1H-pyrrole-2-yl]carbonylamino]-1-methyl-N-(2-morpholinoethyl)-1H-pyrrole-2-carboxamide; CHEMBL236345; SCHEMBL2398755; GTPL10996; HY-U00035; ZINC28864451; CS-6785; DB12892; SB19161; compound 50 [PMID: 17960927]; Q27261055; 1H-Pyrrole-2-carboxamide, 1-methyl-N-(1-methyl-5-(((2-(4-morpholinyl)ethyl)amino)carbonyl)-1H-pyrrol-3-yl)-4-((4-((1E)-2-(3-quinolinyl)ethenyl)benzoyl)amino)-

Indication

Disease Entry	ICD 11	Status	REF
Clostridium infection	1A04	Phase 2	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 1

Molecular Weight (mw)

631.7

Logarithm of the Partition Coefficient (xlogp)

3.2

Rotatable Bond Count (rotbonds)

Hydrogen Bond Donor Count (hbonddonor)

Hydrogen Bond Acceptor Count (hbondacc)

Chemical Identifiers

Formula: C36H37N7O4
IUPAC Name: 1-methyl-N-[1-methyl-5-(2-morpholin-4-ylethylcarbamoyl)pyrrol-3-yl]-4-[[4-[(E)-2-quinolin-3-ylethenyl]benzoyl]amino]pyrrole-2-carboxamide
Canonical SMILES: CN1C=C(C=C1C(=O)NC2=CN(C(=C2)C(=O)NCCN3CCOCC3)C)NC(=O)C4=CC=C(C=C4)/C=C/C5=CC6=CC=CC=C6N=C5
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+
InChIKey: OEKXCVYZBVOWBR-BQYQJAHWSA-N

Cross-matching ID

PubChem CID: 23730143
CAS Number: 1000277-08-6
DrugBank ID: DB12892
TTD ID: DIK8W5

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Bacterial Deoxyribonucleic acid (Bact DNA)	TTS1W4A	NOUNIPROTAC	Binder	[2]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	ClinicalTrials.gov (NCT03824795) Study to Assess Safety, Tolerability and Efficacy of Incremental Doses of MGB-BP-3 in Patients With CDAD. U.S. National Institutes of Health.
2	Clinical pipeline report, company report or official report of MGB Biopharma.