ID: ALA3343813

Max Phase: Preclinical

Molecular Formula: C32H38ClNO4Se

Molecular Weight: 578.61

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C32H37NO4Se.ClH/c1-3-4-5-6-7-8-19-33(2)20-21-37-27-16-11-23(12-17-27)31(36)30-28-18-15-26(35)22-29(28)38-32(30)24-9-13-25(34)14-10-24;/h9-18,22,34-35H,3-8,19-21H2,1-2H3;1H

Standard InChI Key:  UWLHJCSVNKXXOC-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: 578.61

Molecular Weight (Monoisotopic): 579.1888

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