Details of the Drug

General Information of Drug (ID: DMRE52S)

Drug Name
HL-004
Synonyms TS-962
Indication
Disease Entry ICD 11 Status REF
Arteriosclerosis BD40 Preclinical [1]
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 2 Molecular Weight (mw) 447.8
Logarithm of the Partition Coefficient (xlogp) 10.7
Rotatable Bond Count (rotbonds) 18
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 2
Chemical Identifiers
Formula
C28H49NOS
IUPAC Name
N-[2,6-di(propan-2-yl)phenyl]-2-tetradecylsulfanylacetamide
Canonical SMILES
CCCCCCCCCCCCCCSCC(=O)NC1=C(C=CC=C1C(C)C)C(C)C
InChI
InChI=1S/C28H49NOS/c1-6-7-8-9-10-11-12-13-14-15-16-17-21-31-22-27(30)29-28-25(23(2)3)19-18-20-26(28)24(4)5/h18-20,23-24H,6-17,21-22H2,1-5H3,(H,29,30)
InChIKey
KRMKZDOWCOBWNU-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
6426883
TTD ID
D09MJO

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 800033616)
2 ACAT inhibitor HL-004 accelerates the regression of hypercholesterolemia in stroke-prone spontaneously hypertensive rats (SHRSP): stimulation of bile acid production by HL-004. Atherosclerosis. 1997 Aug;133(1):97-104.