Details of the Drug

General Information of Drug (ID: DMMZ1LR)

Drug Name
PMID7473541C20
Synonyms GTPL3114; ZINC13743795; BDBM50029159
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): 1 Molecular Weight (mw) 305.5
Logarithm of the Partition Coefficient (xlogp) 4.9
Rotatable Bond Count (rotbonds) 12
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C19H31NO2
IUPAC Name
3-(4-butoxy-2-prop-2-enylphenoxy)-N-propan-2-ylpropan-1-amine
Canonical SMILES
CCCCOC1=CC(=C(C=C1)OCCCNC(C)C)CC=C
InChI
InChI=1S/C19H31NO2/c1-5-7-13-21-18-10-11-19(17(15-18)9-6-2)22-14-8-12-20-16(3)4/h6,10-11,15-16,20H,2,5,7-9,12-14H2,1,3-4H3
InChIKey
BLGFFZRIKMFSOM-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
10780929
TTD ID
D0R8NC

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Squalene synthetase (FDFT1) TTFQEO5 FDFT_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
Squalene synthetase (FDFT1) DTT FDFT1 7.85E-01 -0.09 -0.38
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Phenoxypropylamines: a new series of squalene synthase inhibitors. J Med Chem. 1995 Oct 13;38(21):4157-60.