Details of the Drug

General Information of Drug (ID: DMU3D1K)

Drug Name
NTE-122
Synonyms ACAT inhibitor, Nissin Food
Indication
Disease Entry ICD 11 Status REF
Arteriosclerosis BD40 Terminated [1]
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 2 Molecular Weight (mw) 630.9
Logarithm of the Partition Coefficient (xlogp) 7.6
Rotatable Bond Count (rotbonds) 10
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C38H58N6O2
IUPAC Name
1-cyclohexyl-1-[[4-[[cyclohexyl-[[4-(dimethylamino)phenyl]carbamoyl]amino]methyl]cyclohexyl]methyl]-3-[4-(dimethylamino)phenyl]urea
Canonical SMILES
CN(C)C1=CC=C(C=C1)NC(=O)N(CC2CCC(CC2)CN(C3CCCCC3)C(=O)NC4=CC=C(C=C4)N(C)C)C5CCCCC5
InChI
InChI=1S/C38H58N6O2/c1-41(2)33-23-19-31(20-24-33)39-37(45)43(35-11-7-5-8-12-35)27-29-15-17-30(18-16-29)28-44(36-13-9-6-10-14-36)38(46)40-32-21-25-34(26-22-32)42(3)4/h19-26,29-30,35-36H,5-18,27-28H2,1-4H3,(H,39,45)(H,40,46)
InChIKey
SIHFCVXQGXGQQO-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
9830692
TTD ID
D03JRJ

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Liver carboxylesterase (CES1) TTMF541 EST1_HUMAN Inhibitor [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 800008195)
2 Cholesterol-lowering effects of NTE-122, a novel acyl-CoA:cholesterol acyltransferase (ACAT) inhibitor, on cholesterol diet-fed rats and rabbits. Jpn J Pharmacol. 1998 Nov;78(3):355-64.