Details of the Drug

General Information of Drug (ID: DMKIWBT)

Drug Name
1-(10H-phenothiazin-10-yl)-2-phenylbutan-1-one
Synonyms CHEMBL240261; 1-(10H-phenothiazin-10-yl)-2-phenylbutan-1-one
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 1 Molecular Weight (mw) 345.5
Logarithm of the Partition Coefficient (xlogp) 5.5
Rotatable Bond Count (rotbonds) 3
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 2
Chemical Identifiers
Formula
C22H19NOS
IUPAC Name
1-phenothiazin-10-yl-2-phenylbutan-1-one
Canonical SMILES
CCC(C1=CC=CC=C1)C(=O)N2C3=CC=CC=C3SC4=CC=CC=C42
InChI
InChI=1S/C22H19NOS/c1-2-17(16-10-4-3-5-11-16)22(24)23-18-12-6-8-14-20(18)25-21-15-9-7-13-19(21)23/h3-15,17H,2H2,1H3
InChIKey
LASZSIUHSRRUPB-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
44435196
TTD ID
D0N6XS

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Cholinesterase (BCHE) TTEB0GD CHLE_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Selective reversible inhibition of human butyrylcholinesterase by aryl amide derivatives of phenothiazine. Bioorg Med Chem. 2007 Oct 1;15(19):6367-78.