ID: ALA3343817

Max Phase: Preclinical

Molecular Formula: C25H22ClF2NO2Se

Molecular Weight: 484.40

Molecule Type: Small molecule

Representations

Canonical SMILES:  CN(C)CCOc1ccc(C(=O)c2c(-c3ccc(F)cc3)[se]c3cc(F)ccc23)cc1.Cl

Standard InChI:  InChI=1S/C25H21F2NO2Se.ClH/c1-28(2)13-14-30-20-10-5-16(6-11-20)24(29)23-21-12-9-19(27)15-22(21)31-25(23)17-3-7-18(26)8-4-17;/h3-12,15H,13-14H2,1-2H3;1H

Standard InChI Key:  LQSYLICPJVTEKO-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: 484.40

Molecular Weight (Monoisotopic): 485.0706

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. Arsenyan P, Paegle E, Domracheva I, Gulbe A, Kanepe-Lapsa I, Shestakova I..  (2014)  Selenium analogues of raloxifene as promising antiproliferative agents in treatment of breast cancer.,  87  [PMID:25282270] [10.1016/j.ejmech.2014.09.088]

Source

Source(1):

• Scientific Literature