Details of the Drug

General Information of Drug (ID: DM5IFBV)

• Drug Name: PMID29757691-Compound-8a
• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight (mw); 432.6
  Logarithm of the Partition Coefficient (xlogp); 4.5
  Rotatable Bond Count (rotbonds); 9
  Hydrogen Bond Donor Count (hbonddonor); 0
  Hydrogen Bond Acceptor Count (hbondacc); 4
• Chemical Identifiers:
  Formula: C28H36N2O2
  IUPAC Name: 3-piperidin-1-yl-1-[4-[4-(3-piperidin-1-ylpropanoyl)phenyl]phenyl]propan-1-one
  Canonical SMILES: C1CCN(CC1)CCC(=O)C2=CC=C(C=C2)C3=CC=C(C=C3)C(=O)CCN4CCCCC4
  InChI: InChI=1S/C28H36N2O2/c31-27(15-21-29-17-3-1-4-18-29)25-11-7-23(8-12-25)24-9-13-26(14-10-24)28(32)16-22-30-19-5-2-6-20-30/h7-14H,1-6,15-22H2
  InChIKey: OEJCMWCXCHXDOS-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 42602188
  CAS Number: 1092934-23-0
  TTD ID: D0RS6O

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Acetylcholinesterase (AChE)	TT1RS9F	ACES_HUMAN	Inhibitor	[1]
Cholinesterase (BCHE)	TTEB0GD	CHLE_HUMAN	Inhibitor	[1]

Molecular Expression Atlas of This Drug

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Acetylcholinesterase (AChE)	DTT	ACHE	6.39E-02	-1.07	-1.15

References

• [1] A patent review of butyrylcholinesterase inhibitors and reactivators 2010-2017.Expert Opin Ther Pat. 2018 Jun;28(6):455-465.