Details of the Drug

General Information of Drug (ID: DMD0Q7K)

Drug Name
PMID16242323C26a
Synonyms GTPL6732
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL is unavailable 2D MOL
#Ro5 Violations (Lipinski): 3 Molecular Weight (mw) 611.8
Logarithm of the Partition Coefficient (xlogp) 7.6
Rotatable Bond Count (rotbonds) 13
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C37H49N5O3
IUPAC Name
1-[4-amino-2,6-di(propan-2-yl)phenyl]-3-[1-butyl-4-[3-(4-methylpentoxy)phenyl]-2-oxo-1,8-naphthyridin-3-yl]urea
Canonical SMILES
CCCCN1C2=C(C=CC=N2)C(=C(C1=O)NC(=O)NC3=C(C=C(C=C3C(C)C)N)C(C)C)C4=CC(=CC=C4)OCCCC(C)C
InChI
InChI=1S/C37H49N5O3/c1-8-9-18-42-35-29(16-11-17-39-35)32(26-14-10-15-28(20-26)45-19-12-13-23(2)3)34(36(42)43)41-37(44)40-33-30(24(4)5)21-27(38)22-31(33)25(6)7/h10-11,14-17,20-25H,8-9,12-13,18-19,38H2,1-7H3,(H2,40,41,44)
InChIKey
PRCCYAKPEIWHCQ-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
73755242
TTD ID
D04SPQ

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Acetoacetyl-CoA thiolase (ACAT1) TTK3C21 THIL_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Discovery agent
ICD Disease Classification N.A.
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Acetoacetyl-CoA thiolase (ACAT1) DTT ACAT1 4.99E-05 0.73 1.46
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Synthesis and biological activity of novel 4-phenyl-1,8-naphthyridin-2(1H)-on-3-yl ureas: potent acyl-CoA:cholesterol acyltransferase inhibitor wit... Bioorg Med Chem Lett. 2006 Jan 1;16(1):44-8.