Details of the Drug

General Information of Drug (ID: DM1YC0B)

Drug Name

(4-nitrophenyl)(10H-phenothiazin-10-yl)methanone

Synonyms

CHEMBL239834; AC1MJHMR; Oprea1_338082; Oprea1_035764; (4-nitrophenyl)(10H-phenothiazin-10-yl)methanone; SCHEMBL10490281; ZINC4725769; BDBM50219213; AKOS000731103; BAS 00604089; (4-nitrophenyl)-phenothiazin-10-ylmethanone

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): 0

Molecular Weight (mw)

348.4

Logarithm of the Partition Coefficient (xlogp)

4.5

Rotatable Bond Count (rotbonds)

1

Hydrogen Bond Donor Count (hbonddonor)

0

Hydrogen Bond Acceptor Count (hbondacc)

4

Chemical Identifiers

Formula: C19H12N2O3S
IUPAC Name: (4-nitrophenyl)-phenothiazin-10-ylmethanone
Canonical SMILES: C1=CC=C2C(=C1)N(C3=CC=CC=C3S2)C(=O)C4=CC=C(C=C4)[N+](=O)[O-]
InChI: InChI=1S/C19H12N2O3S/c22-19(13-9-11-14(12-10-13)21(23)24)20-15-5-1-3-7-17(15)25-18-8-4-2-6-16(18)20/h1-12H
InChIKey: TUBVLHCMQWIBNP-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 3112604
TTD ID: D0V4RD

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.