Details of the Drug

General Information of Drug (ID: DML7WP0)

Drug Name
Eldacimibe
Synonyms ACA-147; WAY-ACA-147
Indication
Disease Entry ICD 11 Status REF
Hyperlipidaemia 5C80 Phase 2 [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 3 Molecular Weight (mw) 634.9
Logarithm of the Partition Coefficient (xlogp) 11.6
Rotatable Bond Count (rotbonds) 14
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 7
Chemical Identifiers
Formula
C39H58N2O5
IUPAC Name
5-[(3,5-ditert-butyl-4-hydroxyanilino)-[[4-(2,2-dimethylpropyl)phenyl]methyl-hexylamino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
Canonical SMILES
CCCCCCN(CC1=CC=C(C=C1)CC(C)(C)C)C(=C2C(=O)OC(OC2=O)(C)C)NC3=CC(=C(C(=C3)C(C)(C)C)O)C(C)(C)C
InChI
InChI=1S/C39H58N2O5/c1-13-14-15-16-21-41(25-27-19-17-26(18-20-27)24-36(2,3)4)33(31-34(43)45-39(11,12)46-35(31)44)40-28-22-29(37(5,6)7)32(42)30(23-28)38(8,9)10/h17-20,22-23,40,42H,13-16,21,24-25H2,1-12H3
InChIKey
HGLFNRGXRCKGSW-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
170321
CAS Number
141993-70-6
TTD ID
D0YB4D

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 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 800003592)
2 Prospects for drug therapy for hyperlipoproteinaemia. Diabete Metab. 1995 Apr;21(2):139-46.