Details of the Drug

General Information of Drug (ID: DMKI6GQ)

Drug Name

2-(6-Imidazol-1-yl-hexyl)-isoindole-1,3-dione

Synonyms

CHEMBL167372; 2-(6-Imidazol-1-yl-hexyl)-isoindole-1,3-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): 0

Molecular Weight (mw)

297.35

Logarithm of the Partition Coefficient (xlogp)

2.6

Rotatable Bond Count (rotbonds)

7

Hydrogen Bond Donor Count (hbonddonor)

0

Hydrogen Bond Acceptor Count (hbondacc)

3

Chemical Identifiers

Formula: C17H19N3O2
IUPAC Name: 2-(6-imidazol-1-ylhexyl)isoindole-1,3-dione
Canonical SMILES: C1=CC=C2C(=C1)C(=O)N(C2=O)CCCCCCN3C=CN=C3
InChI: InChI=1S/C17H19N3O2/c21-16-14-7-3-4-8-15(14)17(22)20(16)11-6-2-1-5-10-19-12-9-18-13-19/h3-4,7-9,12-13H,1-2,5-6,10-11H2
InChIKey: CGDDIOSGLRENCV-UHFFFAOYSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Thromboxane-A synthase (TBXAS1)	TTKNWZ4	THAS_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
Thromboxane-A synthase (TBXAS1)	DTT	TBXAS1	6.56E-01	0.02	0.08

Molecular Expression Atlas (MEA)

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References

1	Thromboxane synthetase inhibitors and antihypertensive agents. 2. N-[(1H-imidazol-1-yl)alkyl]-1H-isoindole-1,3(2H)-diones and N-[(1H-1,2,4-triazol-... J Med Chem. 1986 May;29(5):816-9.