Details of the Drug

General Information of Drug (ID: DM3ZIDT)

• Drug Name: CP-126998
• Synonyms: 3-[2-(1-Benzylpiperidin-4-yl)ethyl]-7-methyl-6,7-dihydro-5H-pyrrolo[3,2-f][1,2-]benzisoxazol-6-one

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]

• #Ro5 Violations (Lipinski): 0:
  Molecular Weight (mw); 389.5
  Logarithm of the Partition Coefficient (xlogp); 3.7
  Rotatable Bond Count (rotbonds); 5
  Hydrogen Bond Donor Count (hbonddonor); 0
  Hydrogen Bond Acceptor Count (hbondacc); 4
• Chemical Identifiers:
  Formula: C24H27N3O2
  IUPAC Name: 3-[2-(1-benzylpiperidin-4-yl)ethyl]-7-methyl-5H-pyrrolo[3,2-f][1,2]benzoxazol-6-one
  Canonical SMILES: CN1C(=O)CC2=CC3=C(C=C21)ON=C3CCC4CCN(CC4)CC5=CC=CC=C5
  InChI: InChI=1S/C24H27N3O2/c1-26-22-15-23-20(13-19(22)14-24(26)28)21(25-29-23)8-7-17-9-11-27(12-10-17)16-18-5-3-2-4-6-18/h2-6,13,15,17H,7-12,14,16H2,1H3
  InChIKey: GBRYDMXCJVBJHH-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 10318177
  TTD ID: D0G2WI

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Acetylcholinesterase (AChE)	TT1RS9F	ACES_HUMAN	Modulator	[1]

Molecular Expression Atlas of This Drug

• The Studied Disease: Discovery agent
• ICD Disease Classification: N.A.

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] PET imaging of brain acetylcholinesterase using [11C]CP-126,998, a brain selective enzyme inhibitor. Synapse. 2002 Jul;45(1):1-9.