ID: ALA3343810

Max Phase: Preclinical

Molecular Formula: C24H22ClNO4Se

Molecular Weight: 466.40

Molecule Type: Small molecule

Representations

Canonical SMILES:  CNCCOc1ccc(C(=O)c2c(-c3ccc(O)cc3)[se]c3cc(O)ccc23)cc1.Cl

Standard InChI:  InChI=1S/C24H21NO4Se.ClH/c1-25-12-13-29-19-9-4-15(5-10-19)23(28)22-20-11-8-18(27)14-21(20)30-24(22)16-2-6-17(26)7-3-16;/h2-11,14,25-27H,12-13H2,1H3;1H

Standard InChI Key:  XRTBVFBQVJPFAV-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: 466.40

Molecular Weight (Monoisotopic): 467.0636

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