Details of the Drug

General Information of Drug (ID: DM7ATLP)

Drug Name
PMID28627961-Compound-44
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 2 Molecular Weight (mw) 668.8
Logarithm of the Partition Coefficient (xlogp) 7.2
Rotatable Bond Count (rotbonds) 8
Hydrogen Bond Donor Count (hbonddonor) 5
Hydrogen Bond Acceptor Count (hbondacc) 10
Chemical Identifiers
Formula
C38H52O10
IUPAC Name
5-hydroxy-2,2,6,6-tetramethyl-4-[2-methyl-1-[2,4,6-trihydroxy-3-[1-(2-hydroxy-3,3,5,5-tetramethyl-4,6-dioxocyclohexen-1-yl)-2-methylpropyl]-5-(2-methylpropanoyl)phenyl]propyl]cyclohex-4-ene-1,3-dione
Canonical SMILES
CC(C)C(C1=C(C(=C(C(=C1O)C(=O)C(C)C)O)C(C2=C(C(C(=O)C(C2=O)(C)C)(C)C)O)C(C)C)O)C3=C(C(C(=O)C(C3=O)(C)C)(C)C)O
InChI
InChI=1S/C38H52O10/c1-15(2)18(22-29(43)35(7,8)33(47)36(9,10)30(22)44)20-26(40)21(28(42)24(27(20)41)25(39)17(5)6)19(16(3)4)23-31(45)37(11,12)34(48)38(13,14)32(23)46/h15-19,40-43,45H,1-14H3
InChIKey
BIHONVMOJSPPFL-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
10327116
TTD ID
D0WG5P

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.