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]
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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: CHEBI:95040
CAS Number: 114289-47-3
TTD ID: D0D1XG

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 Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

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)

MEA Detail

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.