Details of the Drug

General Information of Drug (ID: DMGRD8B)

Drug Name
Benzimidazole derivative 11
Synonyms PMID28627961-Compound-10
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 2 Molecular Weight (mw) 638.9
Logarithm of the Partition Coefficient (xlogp) 7
Rotatable Bond Count (rotbonds) 10
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 7
Chemical Identifiers
Formula
C29H28Cl3F2N5O3
IUPAC Name
N-(3-chloro-4-fluorophenyl)-2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-6-(2-fluoroethoxy)-1-methylbenzimidazole-5-carboxamide
Canonical SMILES
CC(C)(C)C(=O)NCC1=C(C(=C(C=C1)Cl)NC2=NC3=C(N2C)C=C(C(=C3)C(=O)NC4=CC(=C(C=C4)F)Cl)OCCF)Cl
InChI
InChI=1S/C29H28Cl3F2N5O3/c1-29(2,3)27(41)35-14-15-5-7-18(30)25(24(15)32)38-28-37-21-12-17(23(42-10-9-33)13-22(21)39(28)4)26(40)36-16-6-8-20(34)19(31)11-16/h5-8,11-13H,9-10,14H2,1-4H3,(H,35,41)(H,36,40)(H,37,38)
InChIKey
MJNRUPMNPGZLRT-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
86669641
TTD ID
D0N2DJ

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.