ID: ALA1684171

Max Phase: Preclinical

Molecular Formula: C13H20Br2OTe

Molecular Weight: 479.71

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCC[Te](Br)(Br)c1ccccc1[C@H](C)OC

Standard InChI:  InChI=1S/C13H20Br2OTe/c1-4-5-10-17(14,15)13-9-7-6-8-12(13)11(2)16-3/h6-9,11H,4-5,10H2,1-3H3/t11-/m0/s1

Standard InChI Key:  RWMCKUFFPKPQSJ-NSHDSACASA-N

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

Properties

Molecular Weight: 479.71

Molecular Weight (Monoisotopic): 479.8943

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]

2. Piovan L, Milani P, Silva MS, Moraes PG, Demasi M, Andrade LH..  (2014)  20S proteasome as novel biological target for organochalcogenanes.,  73  [PMID:24463395] [10.1016/j.ejmech.2013.12.011]

Source

Source(1):

• Scientific Literature