Details of the Drug

General Information of Drug (ID: DMHS5DX)

Drug Name
TEI-6522
Indication
Disease Entry ICD 11 Status REF
Arteriosclerosis BD40 Terminated [1]
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 2 Molecular Weight (mw) 403.6
Logarithm of the Partition Coefficient (xlogp) 6.6
Rotatable Bond Count (rotbonds) 12
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C24H37NO4
IUPAC Name
N-(7-methoxy-4-oxo-2,3-dihydrochromen-8-yl)-2,2-dimethyldodecanamide
Canonical SMILES
CCCCCCCCCCC(C)(C)C(=O)NC1=C(C=CC2=C1OCCC2=O)OC
InChI
InChI=1S/C24H37NO4/c1-5-6-7-8-9-10-11-12-16-24(2,3)23(27)25-21-20(28-4)14-13-18-19(26)15-17-29-22(18)21/h13-14H,5-12,15-17H2,1-4H3,(H,25,27)
InChIKey
DJBINNZKEHJIFK-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
9953017
TTD ID
D0OK8M

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Liver carboxylesterase (CES1) TTMF541 EST1_HUMAN Modulator [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Arteriosclerosis
ICD Disease Classification BD40
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Liver carboxylesterase (CES1) DTT CES1 3.82E-08 1.86 1.9
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Trusted, scientifically sound profiles of drug programs, clinical trials, safety reports, and company deals, written by scientists. Springer. 2015. Adis Insight (drug id 800004501)
2 Potent inhibitors of acyl-CoA:cholesterol acyltransferase. Structure-activity relationships of novel N-(4-oxochroman-8-yl)amides. J Med Chem. 1995 Aug 4;38(16):3174-86.