ID: ALA3115439

Max Phase: Preclinical

Molecular Formula: C12H18Br2OSe

Molecular Weight: 337.14

Molecule Type: Unknown

Representations

Canonical SMILES:  CCCC[Se]1(Br)c2ccccc2C[O+]1C.[Br-]

Standard InChI:  InChI=1S/C12H18BrOSe.BrH/c1-3-4-9-15(13)12-8-6-5-7-11(12)10-14(15)2;/h5-8H,3-4,9-10H2,1-2H3;1H/q+1;/p-1

Standard InChI Key:  SCOZFSPWGQKTKM-UHFFFAOYSA-M

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 337.14

Molecular Weight (Monoisotopic): 336.9701

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, 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