Details of the Drug

General Information of Drug (ID: DMWZJG6)

Drug Name

K00248

Synonyms

PKCbeta Inhibitor; 257879-35-9; K00248; CHEMBL366266; 3-(1-(3-Imidazol-1-ylpropyl)-1H-indol-3-yl)-4-anilino-1H-pyrrole-2,5-dione; PKC Inhibitor; AC1O4WCS; SCHEMBL7841474; GTPL6025; CHEBI:94140; CTK8F0351; DTXSID20423555; HMS3229K09; BDBM50153461; IN1136; CCG-206785; RT-015068; J-016132; BRD-K89687904-001-01-8; 3-anilino-4-[1-(3-imidazol-1-ylpropyl)indol-3-yl]pyrrole-2,5-dione; 3-[1-[3-(1H-Imidazole-1-yl)propyl]-1H-indole-3-yl]-4-anilino-1H-pyrrole-2,5-dione

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)

411.5

Logarithm of the Partition Coefficient (xlogp)

2.8

Rotatable Bond Count (rotbonds)

Hydrogen Bond Donor Count (hbonddonor)

Hydrogen Bond Acceptor Count (hbondacc)

Chemical Identifiers

Formula: C24H21N5O2
IUPAC Name: 3-anilino-4-[1-(3-imidazol-1-ylpropyl)indol-3-yl]pyrrole-2,5-dione
Canonical SMILES: C1=CC=C(C=C1)NC2=C(C(=O)NC2=O)C3=CN(C4=CC=CC=C43)CCCN5C=CN=C5
InChI: InChI=1S/C24H21N5O2/c30-23-21(22(24(31)27-23)26-17-7-2-1-3-8-17)19-15-29(20-10-5-4-9-18(19)20)13-6-12-28-14-11-25-16-28/h1-5,7-11,14-16H,6,12-13H2,(H2,26,27,30,31)
InChIKey: KIWODJBCHRADND-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 6419755
ChEBI ID: CHEBI:94140
CAS Number: 257879-35-9
TTD ID: D0H7DQ

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Protein kinase C beta (PRKCB)	TTYPXQF	KPCB_HUMAN	Inhibitor	[2]

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Molecular Interaction Atlas (MIA)

MIA Detail

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: 6025).
2	Synthesis of anilino-monoindolylmaleimides as potent and selective PKCbeta inhibitors. Bioorg Med Chem Lett. 2004 Oct 18;14(20):5171-4.