Details of the Drug

General Information of Drug (ID: DMODL3P)

Drug Name
PMID28627961-Compound-41
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 453.9
Logarithm of the Partition Coefficient (xlogp) 3.1
Rotatable Bond Count (rotbonds) 6
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 8
Chemical Identifiers
Formula
C18H16ClN3O5S2
IUPAC Name
2-[[3-(5-chloro-6-methoxypyridin-3-yl)phenyl]sulfonylamino]benzenesulfonamide
Canonical SMILES
COC1=C(C=C(C=N1)C2=CC(=CC=C2)S(=O)(=O)NC3=CC=CC=C3S(=O)(=O)N)Cl
InChI
InChI=1S/C18H16ClN3O5S2/c1-27-18-15(19)10-13(11-21-18)12-5-4-6-14(9-12)29(25,26)22-16-7-2-3-8-17(16)28(20,23)24/h2-11,22H,1H3,(H2,20,23,24)
InChIKey
WVXMZKAIOMLXRH-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
42630323
TTD ID
D0O2DY

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Prostaglandin E synthase (PTGES) TTYLQ8V PTGES_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Prostaglandin E synthase (PTGES) DTT PTGES 7.92E-02 -0.05 -0.24
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Microsomal prostaglandin E2 synthase-1 inhibitors: a patent review.Expert Opin Ther Pat. 2017 Sep;27(9):1047-1059.