Details of the Drug

General Information of Drug (ID: DMV8ZFA)

Drug Name
PMID20080612C1
Synonyms
BAS 00486818; tg3-95-1; 301322-12-3; AC1LDROW; Oprea1_785181; Oprea1_405733; MLS000107338; GTPL5819; ZINC35938; MolPort-000-222-632; CHEBI:112974; HMS2485P23; CCG-17500; BDBM50016951; STK386484; AKOS000513935; MCULE-3137850852; SMR000111709; ST005800; KB-275480; SR-01000448413; SR-01000448413-1; F0817-0357; ethyl 2-(furan
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) 333.4
Logarithm of the Partition Coefficient (xlogp) 4.7
Rotatable Bond Count (rotbonds) 5
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C17H19NO4S
IUPAC Name
ethyl 2-(furan-2-carbonylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
Canonical SMILES
CCOC(=O)C1=C(SC2=C1CCCCC2)NC(=O)C3=CC=CO3
InChI
InChI=1S/C17H19NO4S/c1-2-21-17(20)14-11-7-4-3-5-9-13(11)23-16(14)18-15(19)12-8-6-10-22-12/h6,8,10H,2-5,7,9H2,1H3,(H,18,19)
InChIKey
SCIMXCMXGZZKTB-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
673766
ChEBI ID
CHEBI:112974
TTD ID
D0ST1M

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Prostaglandin E2 receptor EP2 (PTGER2) TT1ZAVI PE2R2_HUMAN Modulator (allosteric modulator) [1]
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
Prostaglandin E2 receptor EP2 (PTGER2) DTT PTGER2 2.77E-06 1.15 1.37
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Neuroprotection by selective allosteric potentiators of the EP2 prostaglandin receptor. Proc Natl Acad Sci U S A. 2010 Feb 2;107(5):2307-12.