Details of the Drug

General Information of Drug (ID: DMOBYVL)

Drug Name

Butyrylthiocholine

Synonyms

BUTYRYLTHIOCHOLINE; 4555-00-4; CHEMBL139908; CHEBI:41055; 2-(BUTYRYLSULFANYL)-N,N,N-TRIMETHYLETHANAMINIUM; CHEMBL148530; (Propylcarbonylthioethyl)trimethylammonium iodide; butanoylthiocholine; s-butyrylthiocholine; S-butanoylthiocholine; 2ha7; AC1L2GSR; SCHEMBL570209; Ethanaminium, N,N,N-trimethyl-2-((1-oxobutyl)thio)-; BDBM8978; CTK4I8879; AWBGQVBMGBZGLS-UHFFFAOYSA-; DTXSID00196553; ZINC1592591; MCULE-2436087085; DB04250; 2-butanoylsulfanylethyl(trimethyl)azanium; AN-22197; AJ-27734; CJ-25507

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)

190.33

Logarithm of the Partition Coefficient (xlogp)

1.5

Rotatable Bond Count (rotbonds)

Hydrogen Bond Donor Count (hbonddonor)

Hydrogen Bond Acceptor Count (hbondacc)

Chemical Identifiers

Formula: C9H20NOS+
IUPAC Name: 2-butanoylsulfanylethyl(trimethyl)azanium
Canonical SMILES: CCCC(=O)SCC[N+](C)(C)C
InChI: InChI=1S/C9H20NOS/c1-5-6-9(11)12-8-7-10(2,3)4/h5-8H2,1-4H3/q+1
InChIKey: AWBGQVBMGBZGLS-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 20689
ChEBI ID: CHEBI:41055
CAS Number: 4555-00-4
DrugBank ID: DB04250
TTD ID: D08LNT

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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Drug Off-Target (DOT)

DOT Name	DOT ID	UniProt ID	Interaction	REF
Acetylcholinesterase (ACHE)	OT2H8HG6	ACES_HUMAN	Biotransformations	[2]
Cholinesterase (BCHE)	OTOH3WQ9	CHLE_HUMAN	Biotransformations	[3]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	DrugBank 3.0: a comprehensive resource for 'omics' research on drugs. Nucleic Acids Res. 2011 Jan;39(Database issue):D1035-41.
2	Development and validation of a simple assay for the determination of cholinesterase activity in whole blood of laboratory animals. J Appl Toxicol. 2013 Apr;33(4):290-300.
3	His-tag truncated butyrylcholinesterase as a useful construct for in vitro characterization of wild-type and variant butyrylcholinesterases. Protein Expr Purif. 2011 Nov;80(1):22-7.