Details of the Drug

General Information of Drug (ID: DMK6BWV)

Drug Name

1-dodecyl-1H-indole-2,3-dione

Synonyms

1-dodecylindoline-2,3-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

2D MOL

#Ro5 Violations (Lipinski): 2

Molecular Weight (mw)

315.4

Logarithm of the Partition Coefficient (xlogp)

6.2

Rotatable Bond Count (rotbonds)

11

Hydrogen Bond Donor Count (hbonddonor)

0

Hydrogen Bond Acceptor Count (hbondacc)

2

Chemical Identifiers

Formula: C20H29NO2
IUPAC Name: 1-dodecylindole-2,3-dione
Canonical SMILES: CCCCCCCCCCCCN1C2=CC=CC=C2C(=O)C1=O
InChI: InChI=1S/C20H29NO2/c1-2-3-4-5-6-7-8-9-10-13-16-21-18-15-12-11-14-17(18)19(22)20(21)23/h11-12,14-15H,2-10,13,16H2,1H3
InChIKey: GQEQKTGRIPEAKW-UHFFFAOYSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Liver carboxylesterase (CES1)	TTMF541	EST1_HUMAN	Inhibitor	[1]
M-phase inducer phosphatase 1 (MPIP1)	TTLZS4Q	MPIP1_HUMAN	Inhibitor	[2]

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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
Liver carboxylesterase (CES1)	DTT	CES1	3.82E-08	1.86	1.9

Molecular Expression Atlas (MEA)

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References

1	Selective inhibition of carboxylesterases by isatins, indole-2,3-diones. J Med Chem. 2007 Apr 19;50(8):1876-85.
2	Design and synthesis of N-alkyl oxindolylidene acetic acids as a new class of potent Cdc25A inhibitors. Bioorg Med Chem Lett. 2008 Jun 1;18(11):3350-3.