Details of the Drug

General Information of Drug (ID: DMJQNLR)

Drug Name

1-(10H-phenothiazin-10-yl)-3-phenylpropan-1-one

Synonyms

1-(10H-phenothiazin-10-yl)-3-phenylpropan-1-one; CHEMBL240047; AC1LHUPA; 1-phenothiazin-10-yl-3-phenylpropan-1-one; MolPort-027-839-061; MolPort-002-255-240; ZINC469770; STL138828; BDBM50219214; AKOS005715472; MCULE-9350992214; 10-(3-phenylpropanoyl)-10H-phenothiazine; AO-365/41906550

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)

331.4

Logarithm of the Partition Coefficient (xlogp)

4.9

Rotatable Bond Count (rotbonds)

3

Hydrogen Bond Donor Count (hbonddonor)

0

Hydrogen Bond Acceptor Count (hbondacc)

2

Chemical Identifiers

Formula: C21H17NOS
IUPAC Name: 1-phenothiazin-10-yl-3-phenylpropan-1-one
Canonical SMILES: C1=CC=C(C=C1)CCC(=O)N2C3=CC=CC=C3SC4=CC=CC=C42
InChI: InChI=1S/C21H17NOS/c23-21(15-14-16-8-2-1-3-9-16)22-17-10-4-6-12-19(17)24-20-13-7-5-11-18(20)22/h1-13H,14-15H2
InChIKey: UFAZLVHMPFPAHH-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 893336
TTD ID: D0P3VH

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)

MIA Detail

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.