Details of the Drug

General Information of Drug (ID: DMOPSJU)

Drug Name

N-tert-Butyl-1'H-phenothiazine-1'-carboxamide

Synonyms

CHEMBL592431; ChemDiv3_004014; AC1LE08E; Oprea1_837647; MLS001196417; ZINC88008; BRD4081; MolPort-019-755-363; MolPort-002-224-545; HMS2867C08; HMS1484G10; BRD-4081; STK125446; BDBM50308431; AKOS001667641; MCULE-9506670644; CCG-113326; IDI1_021924; N-tert-butylphenothiazine-10-carboxamide; SMR000556301; N-(tert-butyl)phenothiazin-10-ylcarboxamide; ST50857670; EU-0080142; N-tert-butyl-10H-phenothiazine-10-carboxamide; AB00120758-01; N-(tert-butyl)-10H-phenothiazine-10-carboxamide; N-tert-Butyl-1''H-phenothiazine-1''-carboxamide

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)

298.4

Logarithm of the Partition Coefficient (xlogp)

3.8

Rotatable Bond Count (rotbonds)

1

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

2

Chemical Identifiers

Formula: C17H18N2OS
IUPAC Name: N-tert-butylphenothiazine-10-carboxamide
Canonical SMILES: CC(C)(C)NC(=O)N1C2=CC=CC=C2SC3=CC=CC=C31
InChI: InChI=1S/C17H18N2OS/c1-17(2,3)18-16(20)19-12-8-4-6-10-14(12)21-15-11-7-5-9-13(15)19/h4-11H,1-3H3,(H,18,20)
InChIKey: VEHORJYPKNVWKA-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 704261
TTD ID: D0DB9T

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