1-(butyldichloro-{4}-selanyl)-2-(methoxymethyl)benzene

ID: ALA1684173

PubChem CID: 49817547

Max Phase: Preclinical

Molecular Formula: C12H18Cl2OSe

Molecular Weight: 328.14

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCC[Se](Cl)(Cl)c1ccccc1COC

Standard InChI:  InChI=1S/C12H18Cl2OSe/c1-3-4-9-16(13,14)12-8-6-5-7-11(12)10-15-2/h5-8H,3-4,9-10H2,1-2H3

Standard InChI Key:  XFXDUYKLOUZWBG-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 16 16  0  0  0  0  0  0  0  0999 V2000
   -3.4014    1.2709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4026    0.4435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6877    0.0306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9713    0.4440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9742    1.2745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6895    1.6836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2612    1.6897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2562    0.0326    0.0000 Se  0  0  0  0  0  4  0  0  0  0  0  0
   -1.6750   -0.6792    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.8500   -0.6792    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.5458    0.4500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5521    1.2750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1718    0.0430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8831    0.4609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6007    0.0539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1647    1.6835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  2  0
  4  8  1  0
  8  9  1  0
  4  5  1  0
  8 10  1  0
  2  3  1  0
  8 11  1  0
  5  6  2  0
  6  1  1  0
 11 13  1  0
  1  2  2  0
 13 14  1  0
  5  7  1  0
 14 15  1  0
  7 12  1  0
 12 16  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1684173

   1-[Butyl(dichloro)-lambda4-selanyl]-2-(methoxymethyl)benzene

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: 328.14

Molecular Weight (Monoisotopic): 327.9900

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. Piovan L, Alves MF, Juliano L, Brömme D, Cunha RL, Andrade LH..  (2011)  Structure-activity relationships of hypervalent organochalcogenanes as inhibitors of cysteine cathepsins V and S.,  19  (6): [PMID:21345684] [10.1016/j.bmc.2011.01.054]

Source

Source(1):

• Scientific Literature