Details of the Drug

General Information of Drug (ID: DMSVJFG)

Drug Name
UCM-454
Synonyms
CHEMBL33185; UCM454; GTPL7783; UCM 454; BDBM50240442; N-[[1-[(4-chlorophenyl)methyl]-4-methoxyindol-2-yl]methyl]propanamide; N-[[1-(4-Chlorobenzyl)-4-methoxy-1H-indole-2-yl]methyl]propionamide; N-((1-(4-chlorobenzyl)-4-methoxy-1H-indol-2-yl)methyl)propionamide
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 309.4
Logarithm of the Partition Coefficient (xlogp) 3.7
Rotatable Bond Count (rotbonds) 4
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 2
Chemical Identifiers
Formula
C20H23NO2
IUPAC Name
N-[(6-methoxy-9-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl)methyl]propanamide
Canonical SMILES
CCC(=O)NCC1CC2=CC=CC=C2CC3=C1C=C(C=C3)OC
InChI
InChI=1S/C20H23NO2/c1-3-20(22)21-13-17-11-15-7-5-4-6-14(15)10-16-8-9-18(23-2)12-19(16)17/h4-9,12,17H,3,10-11,13H2,1-2H3,(H,21,22)
InChIKey
FRJHLFANQUOSEH-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
10244841
ChEBI ID
CHEMBL189414
TTD ID
D05WKI
Drug-Molecule Activity Atlas (DMA)NEW Click to Jump to the Detailed DMA Information of This Drug

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Melatonin receptor type 1A (MTNR1A) TT0WAIE MTR1A_HUMAN Inhibitor [2]
Melatonin receptor type 1B (MTNR1B) TT32JK8 MTR1B_HUMAN Inhibitor [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction 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: 7783).
2 2-[(2,3-dihydro-1H-indol-1-yl)methyl]melatonin analogues: a novel class of MT2-selective melatonin receptor antagonists. J Med Chem. 2009 Feb 12;52(3):826-33.