ID: ALA1684176

Max Phase: Preclinical

Molecular Formula: C12H18Br2OSe

Molecular Weight: 417.04

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C12H18Br2OSe/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:  GZXBLQWFETYBLW-UHFFFAOYSA-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: 417.04

Molecular Weight (Monoisotopic): 415.8890

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