ID: ALA3343821

Max Phase: Preclinical

Molecular Formula: C28H28ClNO4Se

Molecular Weight: 520.49

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cl.O=C(c1ccc(OCCN2CCCCC2)cc1)c1[se]c2cc(O)ccc2c1-c1ccc(O)cc1

Standard InChI:  InChI=1S/C28H27NO4Se.ClH/c30-21-8-4-19(5-9-21)26-24-13-10-22(31)18-25(24)34-28(26)27(32)20-6-11-23(12-7-20)33-17-16-29-14-2-1-3-15-29;/h4-13,18,30-31H,1-3,14-17H2;1H

Standard InChI Key:  KTDOOZXFMYBPFQ-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: 520.49

Molecular Weight (Monoisotopic): 521.1105

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