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

Topological Polar Surface Area (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: CHEBI:47807
CAS Number: 4478-93-7
DrugBank ID: DB12422
TTD ID: D0X4IO

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]

------------------------------------------------------------------------------------

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.