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]
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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

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]

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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 Interaction Atlas (MIA)

Jump to Detail Molecular Interaction Atlas of This Drug

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.