Details of the Drug

General Information of Drug (ID: DMA1NJW)

• Drug Name: L-733060
• Synonyms: L-733060; L 733060; 148700-85-0; L-733,060 hydrochloride; L-733061; L 733061; L 733,061; L 733,060; L-733,061; CHEMBL27006; 3-((3,5-Bis(trifluoromethyl)phenyl)methyloxy)-2-phenylpiperidine; L-733,060; (2S,3S)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenylpiperidine; Tocris-1145; AC1L31OI; Lopac0_000752; SCHEMBL1282817; CHEBI:92286; FCDRFVCGMLUYPG-ROUUACIJSA-N; ZINC3809445; BDBM50049468; AKOS030230939; CCG-204837; API0013970; NCGC00025030-02; NCGC00025030-01; KB-78050; l733060; LS-114326; BRD-K15791587-003-01-7
• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight (mw); 403.4
  Logarithm of the Partition Coefficient (xlogp); 5
  Rotatable Bond Count (rotbonds); 4
  Hydrogen Bond Donor Count (hbonddonor); 1
  Hydrogen Bond Acceptor Count (hbondacc); 8
• Chemical Identifiers:
  Formula: C20H19F6NO
  IUPAC Name: (2S,3S)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenylpiperidine
  Canonical SMILES: C1C[C@@H]([C@@H](NC1)C2=CC=CC=C2)OCC3=CC(=CC(=C3)C(F)(F)F)C(F)(F)F
  InChI: InChI=1S/C20H19F6NO/c21-19(22,23)15-9-13(10-16(11-15)20(24,25)26)12-28-17-7-4-8-27-18(17)14-5-2-1-3-6-14/h1-3,5-6,9-11,17-18,27H,4,7-8,12H2/t17-,18-/m0/s1
  InChIKey: FCDRFVCGMLUYPG-ROUUACIJSA-N
• Cross-matching ID:
  PubChem CID: 132846
  ChEBI ID: CHEBI:92286
  CAS Number: 148700-85-0
  TTD ID: D02TKI

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] 3-Benzyloxy-2-phenylpiperidine NK1 antagonists: the influence of alpha methyl substitution, Bioorg. Med. Chem. Lett. 7(23):2959-2962 (1997).