Details of the Drug

General Information of Drug (ID: DM3RUT8)

Drug Name
MG-101
Synonyms 110044-82-1
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL is unavailable 2D MOL
#Ro5 Violations (Lipinski): 1 Molecular Weight (mw) 383.5
Logarithm of the Partition Coefficient (xlogp) 3
Rotatable Bond Count (rotbonds) 13
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C20H37N3O4
IUPAC Name
(2S)-2-acetamido-4-methyl-N-[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxohexan-2-yl]amino]pentan-2-yl]pentanamide
Canonical SMILES
CCCC[C@@H](C=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)C
InChI
InChI=1S/C20H37N3O4/c1-7-8-9-16(12-24)22-19(26)18(11-14(4)5)23-20(27)17(10-13(2)3)21-15(6)25/h12-14,16-18H,7-11H2,1-6H3,(H,21,25)(H,22,26)(H,23,27)/t16-,17-,18-/m0/s1
InChIKey
FMYKJLXRRQTBOR-BZSNNMDCSA-N
Cross-matching ID
PubChem CID
443118
ChEBI ID
CHEBI:2423
CAS Number
110044-82-1
DrugBank ID
DB07558
TTD ID
D06FFP

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Proteasome (PS) TTU7ZMG NOUNIPROTAC Modulator [1]

Drug Off-Target (DOT)
DOT Name DOT ID UniProt ID Interaction REF
Amiloride-sensitive sodium channel subunit gamma (SCNN1G) OTSJYQVQ SCNNG_HUMAN Gene/Protein Processing [2]
Interleukin-8 (CXCL8) OTS7T5VH IL8_HUMAN Gene/Protein Processing [3]
NF-kappa-B inhibitor alpha (NFKBIA) OTFT924M IKBA_HUMAN Protein Interaction/Cellular Processes [4]
Recombining binding protein suppressor of hairless (RBPJ) OTD7CUG0 SUH_HUMAN Gene/Protein Processing [5]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Covalent complexes of proteasome model with peptide aldehyde inhibitors MG132 and MG101: docking and molecular dynamics study.J Mol Model.2009 Dec;15(12):1481-90.
2 Dual therapeutic utility of proteasome modulating agents for pharmaco-gene therapy of the cystic fibrosis airway. Mol Ther. 2004 Dec;10(6):990-1002. doi: 10.1016/j.ymthe.2004.08.009.
3 Proteasome inhibitors stimulate activator protein-1 pathway via reactive oxygen species production. FEBS Lett. 2002 Aug 28;526(1-3):101-5. doi: 10.1016/s0014-5793(02)03151-4.
4 Resveratrol suppresses interleukin-1beta-induced inflammatory signaling and apoptosis in human articular chondrocytes: potential for use as a novel nutraceutical for the treatment of osteoarthritis. Biochem Pharmacol. 2008 Dec 1;76(11):1426-39. doi: 10.1016/j.bcp.2008.05.029. Epub 2008 Jun 3.
5 Presenilin-2 regulates the degradation of RBP-Jk protein through p38 mitogen-activated protein kinase. J Cell Sci. 2012 Mar 1;125(Pt 5):1296-308. doi: 10.1242/jcs.095984. Epub 2012 Feb 2.