Details of the Drug

General Information of Drug (ID: DMJAK0E)

Drug Name

1,2-di(10H-phenothiazin-10-yl)ethane-1,2-dione

Synonyms

1,2-ethanedione, 1,2-di-10h-phenothiazin-10-yl-; CHEMBL391727; 6283-46-1; NSC7508; AC1L5BDH; 1,2-di(phenothiazin-10-yl)ethane-1,2-dione; AC1Q5KI6; 1,2-di(10H-phenothiazin-10-yl)ethane-1,2-dione; CTK5B6284; DTXSID40278468; NSC-7508

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 1

Molecular Weight (mw)

452.6

Logarithm of the Partition Coefficient (xlogp)

6.1

Rotatable Bond Count (rotbonds)

0

Hydrogen Bond Donor Count (hbonddonor)

0

Hydrogen Bond Acceptor Count (hbondacc)

4

Chemical Identifiers

Formula: C26H16N2O2S2
IUPAC Name: 1,2-di(phenothiazin-10-yl)ethane-1,2-dione
Canonical SMILES: C1=CC=C2C(=C1)N(C3=CC=CC=C3S2)C(=O)C(=O)N4C5=CC=CC=C5SC6=CC=CC=C64
InChI: InChI=1S/C26H16N2O2S2/c29-25(27-17-9-1-5-13-21(17)31-22-14-6-2-10-18(22)27)26(30)28-19-11-3-7-15-23(19)32-24-16-8-4-12-20(24)28/h1-16H
InChIKey: LWNPJAXCRSELQF-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 222149
CAS Number: 6283-46-1
TTD ID: D0A5FO

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]

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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.