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]
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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
TTD ID: D05WKI

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]

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Molecular Interaction Atlas (MIA)

MIA Detail

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.