Details of the Drug

General Information of Drug (ID: DMMCXWQ)

Drug Name
YM-75440
Synonyms YM75440; YM 75440
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) 370.5
Logarithm of the Partition Coefficient (xlogp) 5.8
Rotatable Bond Count (rotbonds) 9
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 2
Chemical Identifiers
Formula
C25H26N2O
IUPAC Name
N-benzyl-3-[(1-prop-2-enyl-9H-carbazol-2-yl)oxy]propan-1-amine
Canonical SMILES
C=CCC1=C(C=CC2=C1NC3=CC=CC=C23)OCCCNCC4=CC=CC=C4
InChI
InChI=1S/C25H26N2O/c1-2-9-22-24(28-17-8-16-26-18-19-10-4-3-5-11-19)15-14-21-20-12-6-7-13-23(20)27-25(21)22/h2-7,10-15,26-27H,1,8-9,16-18H2
InChIKey
UPGXTVJBIFAVHT-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
11372147
TTD ID
D0M0HE

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 [2]
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 URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Ligand id: 3137).
2 Synthesis and biological evaluation of novel propylamine derivatives as orally active squalene synthase inhibitors. Bioorg Med Chem. 2004 Nov 15;12(22):5899-908.