Details of the Drug

General Information of Drug (ID: DM53JXE)

Drug Name
Indomethacin analog 3
Synonyms PMID28895472-Compound-22
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 448.9
Logarithm of the Partition Coefficient (xlogp) 3.9
Rotatable Bond Count (rotbonds) 6
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C21H21ClN2O5S
IUPAC Name
3-[1-(4-chlorobenzoyl)-5-methoxy-3-methylindol-2-yl]-N-methylsulfonylpropanamide
Canonical SMILES
CC1=C(N(C2=C1C=C(C=C2)OC)C(=O)C3=CC=C(C=C3)Cl)CCC(=O)NS(=O)(=O)C
InChI
InChI=1S/C21H21ClN2O5S/c1-13-17-12-16(29-2)8-9-19(17)24(21(26)14-4-6-15(22)7-5-14)18(13)10-11-20(25)23-30(3,27)28/h4-9,12H,10-11H2,1-3H3,(H,23,25)
InChIKey
PLYKGAOPLXCEPT-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
71523527
TTD ID
D0E2TY

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Dihydrodiol dehydrogenase type I (AKR1C3) TT5ZWB6 AK1C3_HUMAN Inhibitor; Antagonist; Blocker [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
Dihydrodiol dehydrogenase type I (AKR1C3) DTT AKR1C3 4.06E-01 1.39 0.74
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Aldo-Keto Reductase (AKR) 1C3 inhibitors: a patent review.Expert Opin Ther Pat. 2017 Dec;27(12):1329-1340.