ID: ALA3343815

Max Phase: Preclinical

Molecular Formula: C29H30ClNO4Se

Molecular Weight: 534.51

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cl.O=C(c1ccc(OCCN2CCCCCC2)cc1)c1c(-c2ccc(O)cc2)[se]c2cc(O)ccc12

Standard InChI:  InChI=1S/C29H29NO4Se.ClH/c31-22-9-5-21(6-10-22)29-27(25-14-11-23(32)19-26(25)35-29)28(33)20-7-12-24(13-8-20)34-18-17-30-15-3-1-2-4-16-30;/h5-14,19,31-32H,1-4,15-18H2;1H

Standard InChI Key:  KDLFODKVBGCOPZ-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: 534.51

Molecular Weight (Monoisotopic): 535.1262

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