Details of the Drug

General Information of Drug (ID: DMARHJ9)

Drug Name
N-(indolylcarbonyl)-piperidine derivative 1
Synonyms PMID28895472-Compound-15
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 330.4
Logarithm of the Partition Coefficient (xlogp) 2.8
Rotatable Bond Count (rotbonds) 4
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C19H26N2O3
IUPAC Name
[4-(2-hydroxy-2-methylpropyl)piperidin-1-yl]-(5-methoxy-1H-indol-2-yl)methanone
Canonical SMILES
CC(C)(CC1CCN(CC1)C(=O)C2=CC3=C(N2)C=CC(=C3)OC)O
InChI
InChI=1S/C19H26N2O3/c1-19(2,23)12-13-6-8-21(9-7-13)18(22)17-11-14-10-15(24-3)4-5-16(14)20-17/h4-5,10-11,13,20,23H,6-9,12H2,1-3H3
InChIKey
OXSCPDKUZWPWFR-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
25210792
ChEBI ID
CHEMBL4513510
TTD ID
D0Q8RC
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
Dihydrodiol dehydrogenase type I (AKR1C3) TT5ZWB6 AK1C3_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
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.