Details of the Drug

General Information of Drug (ID: DM4HYWR)

• Drug Name: CP-96345
• Synonyms: CP 96345; CP-96345; 132746-60-2; UNII-W22ILA2I52; CP 96344; CP 96,345; CHEMBL16192; W22ILA2I52; 2-(Diphenylmethyl)-N-((2-methoxyphenyl)methyl)-1-azabicyclo(2.2.2)octan-3-amine; CP-96,345; (2S,3S)-cis-2-(Diphenylmethyl)-N-[(2-methoxyphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine; (2S,3S)-2-benzhydryl-N-[(2-methoxyphenyl)methyl]quinuclidin-3-amine; (2S,3S)-N-(2-methoxyphenyl)methyl-2-diphenylmethyl-1-azabicyclo[2.2.2]octan-3-amine; 1-Azabicyclo(2.2.2)octan-3-amine, 2-(diphenylmethyl)-N-((2-methoxyphenyl)methyl)-, (2S-cis
• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 1:
  Molecular Weight (mw); 412.6
  Logarithm of the Partition Coefficient (xlogp); 5.4
  Rotatable Bond Count (rotbonds); 7
  Hydrogen Bond Donor Count (hbonddonor); 1
  Hydrogen Bond Acceptor Count (hbondacc); 3
• Chemical Identifiers:
  Formula: C28H32N2O
  IUPAC Name: (2S,3S)-2-benzhydryl-N-[(2-methoxyphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine
  Canonical SMILES: COC1=CC=CC=C1CN[C@@H]2[C@@H](N3CCC2CC3)C(C4=CC=CC=C4)C5=CC=CC=C5
  InChI: InChI=1S/C28H32N2O/c1-31-25-15-9-8-14-24(25)20-29-27-23-16-18-30(19-17-23)28(27)26(21-10-4-2-5-11-21)22-12-6-3-7-13-22/h2-15,23,26-29H,16-20H2,1H3/t27-,28-/m0/s1
  InChIKey: FLNYLINBEZROPL-NSOVKSMOSA-N
• Cross-matching ID:
  PubChem CID: 104943
  CAS Number: 132746-60-2
  DrugBank ID: DB16744
  TTD ID: D03SXN

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Substance-P receptor (TACR1)	TTZPO1L	NK1R_HUMAN	Inhibitor	[1]

Molecular Expression Atlas of This Drug

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Substance-P receptor (TACR1)	DTT	TACR1	7.40E-01	0.02	0.07
Substance-P receptor (TACR1)	DTT	TACR1	8.57E-01	-0.02	-0.18

References

• [1] 2-Aryl-1-azabicyclo[2.2.2]octanes as novel nonpeptide substance P antagonists, Bioorg. Med. Chem. Lett. 4(6):839-842 (1994).