ID: ALA3343822

Max Phase: Preclinical

Molecular Formula: C27H26ClNO5Se

Molecular Weight: 522.46

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cl.O=C(c1ccc(OCCN2CCOCC2)cc1)c1[se]c2cc(O)ccc2c1-c1ccc(O)cc1

Standard InChI:  InChI=1S/C27H25NO5Se.ClH/c29-20-5-1-18(2-6-20)25-23-10-7-21(30)17-24(23)34-27(25)26(31)19-3-8-22(9-4-19)33-16-13-28-11-14-32-15-12-28;/h1-10,17,29-30H,11-16H2;1H

Standard InChI Key:  LDORCSGRVYCZMS-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: 522.46

Molecular Weight (Monoisotopic): 523.0898

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