ID: ALA3343812

Max Phase: Preclinical

Molecular Formula: C26H26ClNO4Se

Molecular Weight: 495.46

Molecule Type: Small molecule

Representations

Canonical SMILES:  C[N+](C)(C)CCOc1ccc(C(=O)c2c(-c3ccc(O)cc3)[se]c3cc(O)ccc23)cc1.[Cl-]

Standard InChI:  InChI=1S/C26H25NO4Se.ClH/c1-27(2,3)14-15-31-21-11-6-17(7-12-21)25(30)24-22-13-10-20(29)16-23(22)32-26(24)18-4-8-19(28)9-5-18;/h4-13,16H,14-15H2,1-3H3,(H-,28,29,30);1H

Standard InChI Key:  SGEDGWCEZPEKQS-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: 495.46

Molecular Weight (Monoisotopic): 496.1022

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