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
ChEBI ID
CHEMBL3694573
TTD ID
D0N2DJ
Drug-Molecule Activity Atlas (DMA)NEW Click to Jump to the Detailed DMA Information of This Drug

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.