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]
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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)

Hydrogen Bond Donor Count (hbonddonor)

Hydrogen Bond Acceptor Count (hbondacc)

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: CHEBI:47807
CAS Number: 4478-93-7
UNII: GA49J4310U
DrugBank ID: DB12422
TTD ID: D0X4IO

Repurposed Drugs (RPD)

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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]

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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]

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Molecular Interaction Atlas (MIA)

MIA Detail

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.