ID: ALA3343818

Max Phase: Preclinical

Molecular Formula: C28H26ClF2NO2Se

Molecular Weight: 524.47

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cl.O=C(c1ccc(OCCN2CCCCC2)cc1)c1c(-c2ccc(F)cc2)[se]c2cc(F)ccc12

Standard InChI:  InChI=1S/C28H25F2NO2Se.ClH/c29-21-8-4-20(5-9-21)28-26(24-13-10-22(30)18-25(24)34-28)27(32)19-6-11-23(12-7-19)33-17-16-31-14-2-1-3-15-31;/h4-13,18H,1-3,14-17H2;1H

Standard InChI Key:  CAPIVYBHLZCCHQ-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: 524.47

Molecular Weight (Monoisotopic): 525.1019

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