Details of the Drug

General Information of Drug (ID: DMFONC1)

Drug Name
N-(Adamant-1-yl)-1'H-phenothiazine-1'-carboxamide
Synonyms CHEMBL591468; AC1MLZYY; N-(1-adamantyl)phenothiazine-10-carboxamide; Oprea1_167795; ZINC6252722; BDBM50308401; AKOS004107814
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) 376.5
Logarithm of the Partition Coefficient (xlogp) 5.5
Rotatable Bond Count (rotbonds) 1
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 2
Chemical Identifiers
Formula
C23H24N2OS
IUPAC Name
N-(1-adamantyl)phenothiazine-10-carboxamide
Canonical SMILES
C1C2CC3CC1CC(C2)(C3)NC(=O)N4C5=CC=CC=C5SC6=CC=CC=C64
InChI
InChI=1S/C23H24N2OS/c26-22(24-23-12-15-9-16(13-23)11-17(10-15)14-23)25-18-5-1-3-7-20(18)27-21-8-4-2-6-19(21)25/h1-8,15-17H,9-14H2,(H,24,26)
InChIKey
YTNHIPMOCAHDRX-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
3253193
TTD ID
D00VXE

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 Differential binding of phenothiazine urea derivatives to wild-type human cholinesterases and butyrylcholinesterase mutants. Bioorg Med Chem. 2010 Mar 15;18(6):2232-2244.