Details of the Drug

General Information of Drug (ID: DMVXN01)

Drug Name
2-(10-Imidazol-1-yl-decyl)-isoindole-1,3-dione
Synonyms CHEMBL166731; 2-(10-Imidazol-1-yl-decyl)-isoindole-1,3-dione; SCHEMBL10655149; DOVKNTJKHQSOTE-UHFFFAOYSA-N; BDBM50024103; 2[10-(1H-imidazol-1-yl)decyl]-1H-isoindole-1,3(2H)dione
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 1 Molecular Weight (mw) 353.5
Logarithm of the Partition Coefficient (xlogp) 4.8
Rotatable Bond Count (rotbonds) 11
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C21H27N3O2
IUPAC Name
2-(10-imidazol-1-yldecyl)isoindole-1,3-dione
Canonical SMILES
C1=CC=C2C(=C1)C(=O)N(C2=O)CCCCCCCCCCN3C=CN=C3
InChI
InChI=1S/C21H27N3O2/c25-20-18-11-7-8-12-19(18)21(26)24(20)15-10-6-4-2-1-3-5-9-14-23-16-13-22-17-23/h7-8,11-13,16-17H,1-6,9-10,14-15H2
InChIKey
DOVKNTJKHQSOTE-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
13588977
TTD ID
D01JWT

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]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

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) Jump to Detail Molecular Expression Atlas of This Drug

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.