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]
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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

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

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.