Details of the Drug

General Information of Drug (ID: DM0CEY3)

Drug Name

Lefaxin

Synonyms

PYRIDOSTIGMINE BROMIDE; 101-26-8; Mestinon; Kalimin; Regonal; Kalymin; Mestinon bromide; 3-((Dimethylcarbamoyl)oxy)-1-methylpyridin-1-ium bromide; 3-(Dimethylcarbamoyloxy)-1-methylpyridinium Bromide; Pyridostigmine (bromide); UNII-KVI301NA53; Piridostigmina bromuro [DCIT]; CCRIS 6798; HSDB 3924; 3-[(dimethylcarbamoyl)oxy]-1-methylpyridin-1-ium bromide; Pyridostigmini bromidum [INN-Latin]; EINECS 202-929-9; Ro 1-5130; Bromure de pyridostigmine [INN-French]; Pyridostigmini bromidum; Bromuro de piridostigmina [INN-Spanish

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

261.12

Logarithm of the Partition Coefficient

Not Available

Rotatable Bond Count

2

Hydrogen Bond Donor Count

0

Hydrogen Bond Acceptor Count

3

Chemical Identifiers

Formula: C9H13BrN2O2
IUPAC Name: (1-methylpyridin-1-ium-3-yl) N,N-dimethylcarbamate;bromide
Canonical SMILES: C[N+]1=CC=CC(=C1)OC(=O)N(C)C.[Br-]
InChI: InChI=1S/C9H13N2O2.BrH/c1-10(2)9(12)13-8-5-4-6-11(3)7-8;/h4-7H,1-3H3;1H/q+1;/p-1
InChIKey: VNYBTNPBYXSMOO-UHFFFAOYSA-M

Cross-matching ID

PubChem CID: 7550
ChEBI ID: CHEBI:8666
CAS Number: 101-26-8
TTD ID: D09KKU

Combinatorial Drugs (CBD)

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Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Coagulation factor Xa (F10)	TTCIHJA	FA10_HUMAN	Inhibitor	[1]

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Drug Off-Target (DOT)

DOT Name	DOT ID	UniProt ID	Interaction	REF
Acetylcholinesterase (ACHE)	OT2H8HG6	ACES_HUMAN	Gene/Protein Processing	[2]
Albumin (ALB)	OTVMM513	ALBU_HUMAN	Protein Interaction/Cellular Processes	[3]
Apoptosis regulator BAX (BAX)	OTAW0V4V	BAX_HUMAN	Gene/Protein Processing	[4]
Apoptosis regulator Bcl-2 (BCL2)	OT9DVHC0	BCL2_HUMAN	Gene/Protein Processing	[4]
Caspase-3 (CASP3)	OTIJRBE7	CASP3_HUMAN	Gene/Protein Processing	[4]
Caspase-8 (CASP8)	OTA8TVI8	CASP8_HUMAN	Gene/Protein Processing	[4]
Catalase (CAT)	OTHEBX9R	CATA_HUMAN	Gene/Protein Processing	[4]
DNA cytosine-5)-methyltransferase 1 (DNMT1)	OTM2DGTK	DNMT1_HUMAN	Gene/Protein Processing	[4]
Glutathione peroxidase 1 (GPX1)	OTE2O72Q	GPX1_HUMAN	Gene/Protein Processing	[4]
Superoxide dismutase (SOD1)	OT39TA1L	SODC_HUMAN	Gene/Protein Processing	[4]

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Molecular Interaction Atlas (MIA)

MIA Detail

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Molecular Expression Atlas of This Drug

The Studied Disease

Discovery agent

ICD Disease Classification

N.A.

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Coagulation factor Xa (F10)	DTT	F10	4.84E-02	-0.28	-0.9

Molecular Expression Atlas (MEA)

MEA Detail

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References

1	Novel approaches to the treatment of thrombosis. Trends Pharmacol Sci. 2002 Jan;23(1):25-32.
2	In vitro kinetic interactions of DEET, pyridostigmine and organophosphorus pesticides with human cholinesterases. Chem Biol Interact. 2011 Apr 25;190(2-3):79-83.
3	Binding of pyridostigmine bromide, N,N-diethyl-m-toluamide and permethrin, alone and in combinations, to human serum albumin. Arch Toxicol. 2002 May;76(4):203-8. doi: 10.1007/s00204-002-0328-8. Epub 2002 Mar 9.
4	The Val16Ala-SOD2 polymorphism affects cyto-genotoxicity of pyridostigmine bromide on human peripheral blood mononuclear cells. Toxicol In Vitro. 2019 Oct;60:237-244.