Details of the Drug

General Information of Drug (ID: DMLGYXW)

Drug Name
PMID28627961-Compound-31
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 2 Molecular Weight (mw) 520.9
Logarithm of the Partition Coefficient (xlogp) 6
Rotatable Bond Count (rotbonds) 5
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 7
Chemical Identifiers
Formula
C27H19ClF2N4O3
IUPAC Name
2-(2-chloro-6-fluoroanilino)-N-[4-(2-cyclopropylethynyl)-3-fluorophenyl]-7,8-dihydro-3H-[1,4]dioxino[2,3-e]benzimidazole-5-carboxamide
Canonical SMILES
C1CC1C#CC2=C(C=C(C=C2)NC(=O)C3=CC4=C(C5=C3OCCO5)N=C(N4)NC6=C(C=CC=C6Cl)F)F
InChI
InChI=1S/C27H19ClF2N4O3/c28-18-2-1-3-19(29)22(18)33-27-32-21-13-17(24-25(23(21)34-27)37-11-10-36-24)26(35)31-16-9-8-15(20(30)12-16)7-6-14-4-5-14/h1-3,8-9,12-14H,4-5,10-11H2,(H,31,35)(H2,32,33,34)
InChIKey
CSOLVYOAIFCMHY-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
71766655
ChEBI ID
CHEMBL3916119
TTD ID
D0LY6S
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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]
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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.