Details of the Drug

General Information of Drug (ID: DM6PDEH)

• Drug Name: PMID29757691-Compound-8d
• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight (mw); 352.5
  Logarithm of the Partition Coefficient (xlogp); 2.9
  Rotatable Bond Count (rotbonds); 9
  Hydrogen Bond Donor Count (hbonddonor); 0
  Hydrogen Bond Acceptor Count (hbondacc); 4
• Chemical Identifiers:
  Formula: C22H28N2O2
  IUPAC Name: 3-(dimethylamino)-1-[4-[4-[3-(dimethylamino)propanoyl]phenyl]phenyl]propan-1-one
  Canonical SMILES: CN(C)CCC(=O)C1=CC=C(C=C1)C2=CC=C(C=C2)C(=O)CCN(C)C
  InChI: InChI=1S/C22H28N2O2/c1-23(2)15-13-21(25)19-9-5-17(6-10-19)18-7-11-20(12-8-18)22(26)14-16-24(3)4/h5-12H,13-16H2,1-4H3
  InChIKey: KDKCLSBOSGNKSF-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 42602272
  TTD ID: D0B9TI

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.