suforaphane isoselenocyanate

ID: ALA1089972

PubChem CID: 46865115

Max Phase: Preclinical

Molecular Formula: C6H11NOSSe

Molecular Weight: 224.19

Molecule Type: Small molecule

Names and Identifiers

Synonyms: suforaphane isoselenocyanate | suforaphane isoselenocyanate|SCHEMBL4306869|CHEMBL1089972

Canonical SMILES:  C[S+]([O-])CCCCN=C=[Se]

Standard InChI:  InChI=1S/C6H11NOSSe/c1-9(8)5-3-2-4-7-6-10/h2-5H2,1H3

Standard InChI Key:  FLMQTEGMYMOWQC-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 10  9  0  0  0  0  0  0  0  0999 V2000
    9.0358   -9.0776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7532   -8.6604    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.4730   -9.0731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7505   -7.8306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1904   -8.6559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9104   -9.0685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6277   -8.6514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3476   -9.0640    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.0650   -8.6468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7790   -8.2255    0.0000 Se  0  0  0  0  0  2  0  0  0  0  0  0
  2  3  1  0
  5  6  1  0
  1  2  1  0
  6  7  1  0
  2  4  1  0
  7  8  1  0
  8  9  2  0
  3  5  1  0
  9 10  2  0
M  CHG  2   2   1   4  -1
M  END

Alternative Forms

1. Parent:

   

   ALA1089972

   SUFORAPHANE ISOSELENOCYANATE

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 224.19

Molecular Weight (Monoisotopic): 224.9727

AlogP: ┄

#Rotatable Bonds: ┄

Polar Surface Area: ┄

Molecular Species: ┄

HBA: ┄

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): ┄

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: ┄

CX LogD: ┄

Aromatic Rings: ┄

Heavy Atoms: ┄

QED Weighted: ┄

Np Likeness Score: ┄

References

1. Emmert SW, Desai D, Amin S, Richie JP..  (2010)  Enhanced Nrf2-dependent induction of glutathione in mouse embryonic fibroblasts by isoselenocyanate analog of sulforaphane.,  20  (8): [PMID:20304643] [10.1016/j.bmcl.2010.01.044]

Source

Source(1):

• Scientific Literature