Details of the Drug

General Information of Drug (ID: DMLQ9WD)

Drug Name

2-(8-Imidazol-1-yl-octyl)-isoindole-1,3-dione

Synonyms

CHEMBL166834; 2-(8-Imidazol-1-yl-octyl)-isoindole-1,3-dione; SCHEMBL10839307; UYNFUMGZMJRXFD-UHFFFAOYSA-N; BDBM50024111

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)

325.4

Logarithm of the Partition Coefficient (xlogp)

3.7

Rotatable Bond Count (rotbonds)

9

Hydrogen Bond Donor Count (hbonddonor)

0

Hydrogen Bond Acceptor Count (hbondacc)

3

Chemical Identifiers

Formula: C19H23N3O2
IUPAC Name: 2-(8-imidazol-1-yloctyl)isoindole-1,3-dione
Canonical SMILES: C1=CC=C2C(=C1)C(=O)N(C2=O)CCCCCCCCN3C=CN=C3
InChI: InChI=1S/C19H23N3O2/c23-18-16-9-5-6-10-17(16)19(24)22(18)13-8-4-2-1-3-7-12-21-14-11-20-15-21/h5-6,9-11,14-15H,1-4,7-8,12-13H2
InChIKey: UYNFUMGZMJRXFD-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.