Details of the Drug

General Information of Drug (ID: DMBYND6)

Drug Name
leucettine L41
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 307.3
Logarithm of the Partition Coefficient (xlogp) 2.5
Rotatable Bond Count (rotbonds) 3
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C17H13N3O3
IUPAC Name
(4Z)-2-anilino-4-(1,3-benzodioxol-5-ylmethylidene)-1H-imidazol-5-one
Canonical SMILES
C1OC2=C(O1)C=C(C=C2)/C=C\\3/C(=O)NC(=N3)NC4=CC=CC=C4
InChI
InChI=1S/C17H13N3O3/c21-16-13(8-11-6-7-14-15(9-11)23-10-22-14)19-17(20-16)18-12-4-2-1-3-5-12/h1-9H,10H2,(H2,18,19,20,21)/b13-8-
InChIKey
PGPHHJBZEGSUNE-JYRVWZFOSA-N
Cross-matching ID
PubChem CID
135398522
ChEBI ID
CHEMBL1802358
TTD ID
D04IMY
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Drug ADMET Endpoint Profile (DAE)NEW Click to Jump to the Detailed DAE Information of This Drug

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
CDC-like kinase 1 (CLK1) TTE6YDG CLK1_HUMAN Inhibitor [1]
CDC-like kinase 3 (CLK3) TTQPE1U CLK3_HUMAN Inhibitor [1]
Dual-specificity tyrosine-phosphorylation regulated kinase 1A (DYRK1A) TTSBVFO DYR1A_HUMAN Inhibitor [1]
Dual-specificity tyrosine-phosphorylation regulated kinase 2 (DYRK2) TT84OS6 DYRK2_HUMAN Inhibitor [1]
Dual-specificity tyrosine-phosphorylation regulated kinase 4 (DYRK4) TTCLIHJ DYRK4_HUMAN Inhibitor [2]
Serine/threonine-protein kinase pim-1 (PIM1) TTTN5QW PIM1_HUMAN Inhibitor [1]

Drug Off-Target (DOT)
DOT Name DOT ID UniProt ID Interaction REF
Serine/arginine-rich splicing factor 4 (SRSF4) OTLI7CU1 SRSF4_HUMAN Post-Translational Modifications [1]
Serine/arginine-rich splicing factor 6 (SRSF6) OTGLOSYE SRSF6_HUMAN Post-Translational Modifications [1]
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Molecular Expression Atlas of This Drug

The Studied Disease Discovery agent
ICD Disease Classification N.A.
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Serine/threonine-protein kinase pim-1 (PIM1) DTT PIM1 4.83E-01 0.06 0.2
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Leucettines, a class of potent inhibitors of cdc2-like kinases and dual specificity, tyrosine phosphorylation regulated kinases derived from the marine sponge leucettamine B: modulation of alternative pre-RNA splicing. J Med Chem. 2011 Jun 23;54(12):4172-86.
2 Selectivity, cocrystal structures, and neuroprotective properties of leucettines, a family of protein kinase inhibitors derived from the marine sponge alkaloid leucettamine B. J Med Chem. 2012 Nov 8;55(21):9312-30.