ID: ALA3343814

Max Phase: Preclinical

Molecular Formula: C27H26ClNO4Se

Molecular Weight: 506.46

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cl.O=C(c1ccc(OCCN2CCCC2)cc1)c1c(-c2ccc(O)cc2)[se]c2cc(O)ccc12

Standard InChI:  InChI=1S/C27H25NO4Se.ClH/c29-20-7-3-19(4-8-20)27-25(23-12-9-21(30)17-24(23)33-27)26(31)18-5-10-22(11-6-18)32-16-15-28-13-1-2-14-28;/h3-12,17,29-30H,1-2,13-16H2;1H

Standard InChI Key:  PGTAQZCEGOZSFY-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: 506.46

Molecular Weight (Monoisotopic): 507.0949

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