Details of the Drug

General Information of Drug (ID: DM3E5V6)

Drug Name
Indomethacin analog 1
Synonyms PMID28895472-Compound-20
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 371.8
Logarithm of the Partition Coefficient (xlogp) 4.6
Rotatable Bond Count (rotbonds) 5
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C20H18ClNO4
IUPAC Name
3-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]propanoic acid
Canonical SMILES
CC1=C(C2=C(N1C(=O)C3=CC=C(C=C3)Cl)C=CC(=C2)OC)CCC(=O)O
InChI
InChI=1S/C20H18ClNO4/c1-12-16(8-10-19(23)24)17-11-15(26-2)7-9-18(17)22(12)20(25)13-3-5-14(21)6-4-13/h3-7,9,11H,8,10H2,1-2H3,(H,23,24)
InChIKey
ZXFPVIQVVULPBC-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
11394647
TTD ID
D0GY2Z

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.