Details of the Drug

General Information of Drug (ID: DMRSBWT)

Drug Name
MJN228
Synonyms MJN228; SCHEMBL602647; GTPL8515; MolPort-044-561-486; ZINC114193322
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): 0 Molecular Weight (mw) 364.4
Logarithm of the Partition Coefficient (xlogp) 3.1
Rotatable Bond Count (rotbonds) 2
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C20H20N4O3
IUPAC Name
(4-methylpiperazin-1-yl)-(5-nitro-3-phenyl-1H-indol-2-yl)methanone
Canonical SMILES
CN1CCN(CC1)C(=O)C2=C(C3=C(N2)C=CC(=C3)[N+](=O)[O-])C4=CC=CC=C4
InChI
InChI=1S/C20H20N4O3/c1-22-9-11-23(12-10-22)20(25)19-18(14-5-3-2-4-6-14)16-13-15(24(26)27)7-8-17(16)21-19/h2-8,13,21H,9-12H2,1H3
InChIKey
BLSWPPPBUQFKHH-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
22660592
TTD ID
D01XLZ

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Nucleobindin-1 (NUCB1) TT6A5ZL NUCB1_HUMAN Antagonist [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Ligand id: 8515).
2 A Global Map of Lipid-Binding Proteins and Their Ligandability in Cells. Cell. 2015 Jun 18;161(7):1668-80.