Details of the Drug

General Information of Drug (ID: DMC7M3K)

Drug Name
447C88
Synonyms BW-447C88
Indication
Disease Entry ICD 11 Status REF
Hyperlipidaemia 5C80 Discontinued in Phase 1 [1]
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 2 Molecular Weight (mw) 444.6
Logarithm of the Partition Coefficient (xlogp) 8.2
Rotatable Bond Count (rotbonds) 12
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C27H38F2N2O
IUPAC Name
1-[2-[2-[4-(2,2-dimethylpropyl)phenyl]ethyl]-4,6-difluorophenyl]-3-heptylurea
Canonical SMILES
CCCCCCCNC(=O)NC1=C(C=C(C=C1F)F)CCC2=CC=C(C=C2)CC(C)(C)C
InChI
InChI=1S/C27H38F2N2O/c1-5-6-7-8-9-16-30-26(32)31-25-22(17-23(28)18-24(25)29)15-14-20-10-12-21(13-11-20)19-27(2,3)4/h10-13,17-18H,5-9,14-16,19H2,1-4H3,(H2,30,31,32)
InChIKey
XWWXRQIQZOTQGF-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
9889686
TTD ID
D04ODQ

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 800002257)
2 The tolerability, pharmacokinetics and lack of effect on plasma cholesterol of 447C88, an AcylCoA: Cholesterol Acyl Transferase (ACAT) inhibitor with low bioavailability, in healthy volunteers. Eur JClin Pharmacol. 1995;49(3):243-9.