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]
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) 5
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 3
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
CHEMBL359965
CAS Number
539-86-6
UNII
3C39BY17Y6
DrugBank ID
DB11780
TTD ID
D0X9YD
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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]

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]
Molecular Interaction Atlas (MIA) 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.