Details of the Drug

General Information of Drug (ID: DMSUK2A)

Drug Name
N-Neopentyl-1'H-phenothiazine-1'-carboxamide
Synonyms CHEMBL592432; BDBM50308432
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): 0 Molecular Weight (mw) 312.4
Logarithm of the Partition Coefficient (xlogp) 4.5
Rotatable Bond Count (rotbonds) 2
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 2
Chemical Identifiers
Formula
C18H20N2OS
IUPAC Name
N-(2,2-dimethylpropyl)phenothiazine-10-carboxamide
Canonical SMILES
CC(C)(C)CNC(=O)N1C2=CC=CC=C2SC3=CC=CC=C31
InChI
InChI=1S/C18H20N2OS/c1-18(2,3)12-19-17(21)20-13-8-4-6-10-15(13)22-16-11-7-5-9-14(16)20/h4-11H,12H2,1-3H3,(H,19,21)
InChIKey
IOIGXILMSZNTOC-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
46229025
TTD ID
D0R2GR

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.