Details of the Drug

General Information of Drug (ID: DMEOHLV)

Drug Name

PMID18337095C27

Synonyms

GTPL8158; BDBM50375063

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)

404.8

Logarithm of the Partition Coefficient (xlogp)

3

Rotatable Bond Count (rotbonds)

4

Hydrogen Bond Donor Count (hbonddonor)

3

Hydrogen Bond Acceptor Count (hbondacc)

3

Chemical Identifiers

Formula: C22H17ClN4O2
IUPAC Name: 3-[3-(2-aminoethyl)indol-1-yl]-4-(5-chloro-1H-indol-3-yl)pyrrole-2,5-dione
Canonical SMILES: C1=CC=C2C(=C1)C(=CN2C3=C(C(=O)NC3=O)C4=CNC5=C4C=C(C=C5)Cl)CCN
InChI: InChI=1S/C22H17ClN4O2/c23-13-5-6-17-15(9-13)16(10-25-17)19-20(22(29)26-21(19)28)27-11-12(7-8-24)14-3-1-2-4-18(14)27/h1-6,9-11,25H,7-8,24H2,(H,26,28,29)
InChIKey: UPHCEKNUUNYTFE-UHFFFAOYSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
CaM-kinase II (CAMK2)	TTFYL58	KCC2A_HUMAN ; KCC2B_HUMAN ; KCC2D_HUMAN ; KCC2G_HUMAN	Inhibitor	[1]

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Molecular Interaction Atlas (MIA)

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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
CaM-kinase II (CAMK2)	DTT	CAMK2A; CAMK2B; CAMK2D; CAMK2G	1.34E-02	-0.33	-0.93

Molecular Expression Atlas (MEA)

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References

1	Aryl-indolyl maleimides as inhibitors of CaMKIIdelta. Part 3: Importance of the indole orientation. Bioorg Med Chem Lett. 2008 Apr 1;18(7):2399-403.