Details of the Drug

General Information of Drug (ID: DMBO28J)

Drug Name
CI-976
Synonyms
CI 976; 114289-47-3; 2,2-Dimethyl-N-(2,4,6-trimethoxyphenyl)dodecanamide; CI-976; PD 128042; BRN 5831010; CHEMBL22373; UNII-8653IQ20EA; 8653IQ20EA; Dodecanamide,2,2-dimethyl-N-(2,4,6-trimethoxyphenyl)-; Dodecanamide, 2,2-dimethyl-N-(2,4,6-trimethoxyphenyl)-; 2,2-Dimethyl-dodecanoic acid (2,4,6-trimethoxy-phenyl)-amide; C23H39NO4; ACMC-1CUXF; AC1L3UE4; SCHEMBL691688; CTK4A8660; CHEBI:95040; DTXSID00150690; MolPort-002-018-232; HMS3268D10; HMS3262L19; ZINC8022586; Tox21_500859; BN0150; BDBM50005944; AKOS022180044; LP00859; CCG-222163
Indication
Disease Entry ICD 11 Status REF
Hyperlipidaemia 5C80 Discontinued in Phase 2 [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 2 Molecular Weight (mw) 393.6
Logarithm of the Partition Coefficient (xlogp) 7.1
Rotatable Bond Count (rotbonds) 14
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C23H39NO4
IUPAC Name
2,2-dimethyl-N-(2,4,6-trimethoxyphenyl)dodecanamide
Canonical SMILES
CCCCCCCCCCC(C)(C)C(=O)NC1=C(C=C(C=C1OC)OC)OC
InChI
InChI=1S/C23H39NO4/c1-7-8-9-10-11-12-13-14-15-23(2,3)22(25)24-21-19(27-5)16-18(26-4)17-20(21)28-6/h16-17H,7-15H2,1-6H3,(H,24,25)
InChIKey
WAFNZAURAWBNDZ-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
122327
ChEBI ID
CHEMBL22373
CAS Number
114289-47-3
TTD ID
D0D1XG
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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]
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Molecular Expression Atlas of This Drug

The Studied Disease Hyperlipidaemia
ICD Disease Classification 5C80
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 800001196)
2 Acyl-coenzyme A:cholesterol-acyltransferase (ACAT) inhibitors modulate monocyte adhesion to aortic endothelial cells. Atherosclerosis. 1995 Jan 6;112(1):7-17.