Details of the Drug

General Information of Drug (ID: DM5IX9M)

Drug Name
LY-156735
Synonyms LY 156735; N-[(2r)-2-(6-chloro-5-methoxy-1h-indol-3-yl)propyl]acetamide
Indication
Disease Entry ICD 11 Status REF
Anxiety disorder 6B00-6B0Z Phase 2 [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 280.75
Logarithm of the Partition Coefficient (xlogp) 2.6
Rotatable Bond Count (rotbonds) 4
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 2
Chemical Identifiers
Formula
C14H17ClN2O2
IUPAC Name
N-[(2R)-2-(6-chloro-5-methoxy-1H-indol-3-yl)propyl]acetamide
Canonical SMILES
C[C@@H](CNC(=O)C)C1=CNC2=CC(=C(C=C21)OC)Cl
InChI
InChI=1S/C14H17ClN2O2/c1-8(6-16-9(2)18)11-7-17-13-5-12(15)14(19-3)4-10(11)13/h4-5,7-8,17H,6H2,1-3H3,(H,16,18)/t8-/m0/s1
InChIKey
RKHCTAKUYDTFHE-QMMMGPOBSA-N
Cross-matching ID
PubChem CID
219018
ChEBI ID
CHEMBL4079759
CAS Number
118702-11-7
UNII
3ZX95B1ZWK
DrugBank ID
DB16909
TTD ID
D0D8FN

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 Agonist [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Anxiety disorder
ICD Disease Classification 6B00-6B0Z
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Melatonin receptor type 1A (MTNR1A) DTT MTNR1A 5.71E-01 -0.08 -0.54
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: 1351).
2 Melatonin and sleep in aging population. Exp Gerontol. 2005 Dec;40(12):911-25.