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
• #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
  TTD ID: D0Q8RC

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 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

References

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