Details of the Drug

General Information of Drug (ID: DMSOJ6H)

Drug Name

ALLICIN

Synonyms

Allicin; 539-86-6; Diallyl thiosulfinate; Diallyldisulfid-S-oxid; Thio-2-propene-1-sulfinic acid S-allyl ester; S-Allyl acrylo-1-sulphinothioate; Allylthiosulphinic acid allyl ester; DADSO; S-allyl prop-2-ene-1-sulfinothioate; diallyl disulfide-oxide; S-allyl 2-propene-1-sulfinothioate; C6H10OS2; CCRIS 9053; EINECS 208-727-7; 2-Propene-1-sulfinothioic acid, S-2-propenyl ester; BRN 1752823; 3-prop-2-enylsulfinylsulfanylprop-1-ene; CHEMBL359965; CHEBI:28411; 3-allylsulfinylsulfanylprop-1-ene; 2-Propene-1-sulfinic acid, thio-, S-

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)

162.3

Logarithm of the Partition Coefficient (xlogp)

1.3

Rotatable Bond Count (rotbonds)

Hydrogen Bond Donor Count (hbonddonor)

Hydrogen Bond Acceptor Count (hbondacc)

Chemical Identifiers

Formula: C6H10OS2
IUPAC Name: 3-prop-2-enylsulfinylsulfanylprop-1-ene
Canonical SMILES: C=CCSS(=O)CC=C
InChI: InChI=1S/C6H10OS2/c1-3-5-8-9(7)6-4-2/h3-4H,1-2,5-6H2
InChIKey: JDLKFOPOAOFWQN-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 65036
ChEBI ID: CHEBI:28411
CAS Number: 539-86-6
UNII: 3C39BY17Y6
DrugBank ID: DB11780
TTD ID: D0X9YD

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Cysteine protease (CYP)	TT2SUAQ	NOUNIPROTAC	Inhibitor	[2]

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Drug Off-Target (DOT)

DOT Name	DOT ID	UniProt ID	Interaction	REF
Mitogen-activated protein kinase 1 (MAPK1)	OTH85PI5	MK01_HUMAN	Post-Translational Modifications	[3]
Mitogen-activated protein kinase 3 (MAPK3)	OTCYKGKO	MK03_HUMAN	Post-Translational Modifications	[3]
Transient receptor potential cation channel subfamily V member 1 (TRPV1)	OTHHDR03	TRPV1_HUMAN	Drug Response	[4]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Ligand id: 2419).
2	Allicin and derivates are cysteine protease inhibitors with antiparasitic activity. Bioorg Med Chem Lett. 2010 Sep 15;20(18):5541-3.
3	Allicin alleviates inflammation of trinitrobenzenesulfonic acid-induced rats and suppresses P38 and JNK pathways in Caco-2 cells. Mediators Inflamm. 2015;2015:434692. doi: 10.1155/2015/434692. Epub 2015 Feb 2.
4	Induction of total insensitivity to capsaicin and hypersensitivity to garlic extract in human by decreased expression of TRPV1. Neurosci Lett. 2007 Jan 10;411(2):87-91. doi: 10.1016/j.neulet.2006.10.046. Epub 2006 Nov 15.