Details of the Drug

General Information of Drug (ID: DMBU796)

Drug Name

1,7,8,9-tetrahydro-1,5-diaza-trindene-4,6-dione

Synonyms

CHEMBL201907; 1,7,8,9-tetrahydro-1,5-diaza-trindene-4,6-dione; SCHEMBL2086780; ZINC28569089

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)

226.23

Logarithm of the Partition Coefficient (xlogp)

1.7

Rotatable Bond Count (rotbonds)

0

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

2

Chemical Identifiers

Formula: C13H10N2O2
IUPAC Name: 3,9-diazatetracyclo[10.3.0.02,6.07,11]pentadeca-1,4,6,11-tetraene-8,10-dione
Canonical SMILES: C1CC2=C3C(=C4C=CNC4=C2C1)C(=O)NC3=O
InChI: InChI=1S/C13H10N2O2/c16-12-9-6-2-1-3-7(6)11-8(4-5-14-11)10(9)13(17)15-12/h4-5,14H,1-3H2,(H,15,16,17)
InChIKey: NMFHMHLMLQVGMW-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.