Details of the Drug

General Information of Drug (ID: DME9LPO)

Drug Name
cyPPTS
Synonyms
CHEMBL321968; cyPPTS; SCHEMBL6733000; GTPL6257; BDBM50147156; 2,2,2-Trifluoro-ethanesulfonic acid (3-cyclopentyloxy-phenyl)-pyridin-3-ylmethyl-amide; N-[3-(cyclopentyloxy)phenyl]-2,2,2-trifluoro-N-(pyridin-3-ylmethyl)ethane-1-sulfonamide
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): 0 Molecular Weight (mw) 414.4
Logarithm of the Partition Coefficient (xlogp) 3.8
Rotatable Bond Count (rotbonds) 7
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 8
Chemical Identifiers
Formula
C19H21F3N2O3S
IUPAC Name
N-(3-cyclopentyloxyphenyl)-2,2,2-trifluoro-N-(pyridin-3-ylmethyl)ethanesulfonamide
Canonical SMILES
C1CCC(C1)OC2=CC=CC(=C2)N(CC3=CN=CC=C3)S(=O)(=O)CC(F)(F)F
InChI
InChI=1S/C19H21F3N2O3S/c20-19(21,22)14-28(25,26)24(13-15-5-4-10-23-12-15)16-6-3-9-18(11-16)27-17-7-1-2-8-17/h3-6,9-12,17H,1-2,7-8,13-14H2
InChIKey
WCYYNLFGFUQJMF-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
44335556
ChEBI ID
CHEMBL321968
TTD ID
D03IES
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Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Metabotropic glutamate receptor 2 (mGluR2) TTXJ47W GRM2_HUMAN Modulator (allosteric modulator) [2]
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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
Metabotropic glutamate receptor 2 (mGluR2) DTT GRM2 1.09E-01 -0.11 -0.2
Metabotropic glutamate receptor 2 (mGluR2) DTT GRM2 3.19E-01 -0.06 -0.34
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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: 6257).
2 Metabotropic glutamate 2 receptor potentiators: receptor modulation, frequency-dependent synaptic activity, and efficacy in preclinical anxiety and... Psychopharmacology (Berl). 2005 Apr;179(1):271-83.