Details of the Drug

General Information of Drug (ID: DMYJ6QZ)

Drug Name
L-826266
Synonyms MF266-3; LS-193774; compound 10b [PMID: 11504634]
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): 2 Molecular Weight (mw) 570.9
Logarithm of the Partition Coefficient (xlogp) 7.2
Rotatable Bond Count (rotbonds) 7
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C27H21BrClNO4S
IUPAC Name
(E)-N-(5-bromo-2-methoxyphenyl)sulfonyl-3-[5-chloro-2-(naphthalen-2-ylmethyl)phenyl]prop-2-enamide
Canonical SMILES
COC1=C(C=C(C=C1)Br)S(=O)(=O)NC(=O)/C=C/C2=C(C=CC(=C2)Cl)CC3=CC4=CC=CC=C4C=C3
InChI
InChI=1S/C27H21BrClNO4S/c1-34-25-12-10-23(28)17-26(25)35(32,33)30-27(31)13-9-22-16-24(29)11-8-21(22)15-18-6-7-19-4-2-3-5-20(19)14-18/h2-14,16-17H,15H2,1H3,(H,30,31)/b13-9+
InChIKey
DYXFUJYHEDGCLS-UKTHLTGXSA-N
Cross-matching ID
PubChem CID
9808643
TTD ID
D0X6DO

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Prostaglandin E2 receptor EP3 (PTGER3) TTPNGDE PE2R3_HUMAN Antagonist [2]
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 EP3 (PTGER3) DTT PTGER3 4.36E-01 7.51E-03 0.03
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Structure-activity relationship of cinnamic acylsulfonamide analogues on the human EP3 prostanoid receptor. Bioorg Med Chem. 2001 Aug;9(8):1977-84.
2 Roles of affinity and lipophilicity in the slow kinetics of prostanoid receptor antagonists on isolated smooth muscle preparations. Br J Pharmacol. 2011 Feb;162(4):863-79.