Details of the Drug

General Information of Drug (ID: DMM4CU9)

Drug Name

Pyrrolo[3,4-e]indole-1,3(2H,6H)-dione

Synonyms

CHEMBL373066; pyrroloisoindoledione; pyrrolo[3,4-e]indole-1,3(2H,6H)-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): 0

Molecular Weight (mw)

186.17

Logarithm of the Partition Coefficient (xlogp)

0.8

Rotatable Bond Count (rotbonds)

0

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

2

Chemical Identifiers

Formula: C10H6N2O2
IUPAC Name: 6H-pyrrolo[3,4-e]indole-1,3-dione
Canonical SMILES: C1=CC2=C(C=CN2)C3=C1C(=O)NC3=O
InChI: InChI=1S/C10H6N2O2/c13-9-6-1-2-7-5(3-4-11-7)8(6)10(14)12-9/h1-4,11H,(H,12,13,14)
InChIKey: KVIRPIKEFDXNQF-UHFFFAOYSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Poly [ADP-ribose] polymerase 1 (PARP1)	TTVDSZ0	PARP1_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
Poly [ADP-ribose] polymerase 1 (PARP1)	DTT	PARP1	5.01E-05	1.02	2.68

Molecular Expression Atlas (MEA)

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References

1	Synthesis and structure-activity relationships of novel poly(ADP-ribose) polymerase-1 inhibitors. Bioorg Med Chem Lett. 2006 Feb 15;16(4):938-42.