Details of the Drug

General Information of Drug (ID: DMQY3L0)

Drug Name
Sulforaphane
Synonyms
Sulforafan; DL-Sulforaphane; 1-Isothiocyanato-4-(methylsulfinyl)butane; D,L-Sulforaphane; L-Sulforaphane; Sulforaphane (unspecified); R,S-Sulforaphane; C6H11NOS2; 1-isothiocyanato-4-methylsulfinylbutane; Sulforaphane Racemate; CCRIS 7221; 1-Isothiocyanato-4-(methylsulfinyl)-butane; Butane, 1-isothiocyanato-4-(methylsulfinyl)-; SUVMJBTUFCVSAD-UHFFFAOYSA-N; 4-(Methylsulfinyl)Butyl Isothiocyanate
Indication
Disease Entry ICD 11 Status REF
Skin disease EA00-EM0Z Investigative [1]
Solid tumour/cancer 2A00-2F9Z Investigative [1]
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 177.3
Logarithm of the Partition Coefficient (xlogp) 1.4
Rotatable Bond Count (rotbonds) 5
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C6H11NOS2
IUPAC Name
1-isothiocyanato-4-methylsulfinylbutane
Canonical SMILES
CS(=O)CCCCN=C=S
InChI
InChI=1S/C6H11NOS2/c1-10(8)5-3-2-4-7-6-9/h2-5H2,1H3
InChIKey
SUVMJBTUFCVSAD-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
5350
ChEBI ID
CHEMBL47807
CAS Number
4478-93-7
UNII
GA49J4310U
DrugBank ID
DB12422
TTD ID
D0X4IO
Drug-Molecule Activity Atlas (DMA)NEW Click to Jump to the Detailed DMA Information of This Drug
Drug ADMET Endpoint Profile (DAE)NEW Click to Jump to the Detailed DAE Information of This Drug
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Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Inactive rhomboid protein 2 (RHBDF2) TTH1ZOP RHDF2_HUMAN Not Available [1]

Drug Off-Target (DOT)
DOT Name DOT ID UniProt ID Interaction REF
(Lyso)-N-acylphosphatidylethanolamine lipase (ABHD4) OTQK3M9X ABHD4_HUMAN Gene/Protein Processing [2]
1-phosphatidylinositol 4,5-bisphosphate phosphodiesterase epsilon-1 (PLCE1) OTJISZOX PLCE1_HUMAN Gene/Protein Processing [3]
1-phosphatidylinositol 4,5-bisphosphate phosphodiesterase eta-2 (PLCH2) OTYERO80 PLCH2_HUMAN Gene/Protein Processing [3]
14 kDa phosphohistidine phosphatase (PHPT1) OTFYWNFX PHP14_HUMAN Gene/Protein Processing [3]
14-3-3 protein beta/alpha OTGBS3RF 1433B_HUMAN Drug Response [4]
14-3-3 protein epsilon OT3WQXNA 1433E_HUMAN Drug Response [4]
14-3-3 protein sigma (SFN) OTLJCZ1U 1433S_HUMAN Drug Response [4]
14-3-3 protein theta OTWG7F3H 1433T_HUMAN Drug Response [4]
15-hydroxyprostaglandin dehydrogenase (HPGD) OTYZI6JB PGDH_HUMAN Gene/Protein Processing [3]
2-phosphoxylose phosphatase 1 (PXYLP1) OTX8T7F6 PXYP1_HUMAN Gene/Protein Processing [3]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 p63 is a key regulator of iRHOM2 signalling in the keratinocyte stress response.Nat Commun. 2018 Mar 9;9(1):1021.
2 Sulforaphane-induced apoptosis in human leukemia HL-60 cells through extrinsic and intrinsic signal pathways and altering associated genes expression assayed by cDNA microarray. Environ Toxicol. 2017 Jan;32(1):311-328.
3 Transcriptome and DNA methylation changes modulated by sulforaphane induce cell cycle arrest, apoptosis, DNA damage, and suppression of proliferation in human liver cancer cells. Food Chem Toxicol. 2020 Feb;136:111047. doi: 10.1016/j.fct.2019.111047. Epub 2019 Dec 12.
4 Identification of potential protein targets of isothiocyanates by proteomics. Chem Res Toxicol. 2011 Oct 17;24(10):1735-43. doi: 10.1021/tx2002806. Epub 2011 Aug 26.