ID: ALA5183468

Max Phase: Preclinical

Molecular Formula: C30H24O6SSe

Molecular Weight: 591.54

Representations

Canonical SMILES:  O=S(=O)(Oc1ccc([Se]c2ccccc2)cc1)C1CC2OC1C(c1ccc(O)cc1)=C2c1ccc(O)cc1

Standard InChI:  InChI=1S/C30H24O6SSe/c31-21-10-6-19(7-11-21)28-26-18-27(30(35-26)29(28)20-8-12-22(32)13-9-20)37(33,34)36-23-14-16-25(17-15-23)38-24-4-2-1-3-5-24/h1-17,26-27,30-32H,18H2

Standard InChI Key:  JVOPYRWSYGQNAZ-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 591.54

Molecular Weight (Monoisotopic): 592.0459

AlogP:

#Rotatable Bonds:

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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:

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QED Weighted:

Np Likeness Score:

References

1. Deng X, Xie B, Li Q, Xiao Y, Hu Z, Deng X, Fang P, Dong C, Zhou HB, Huang J..  (2022)  Discovery of Novel Bicyclic Phenylselenyl-Containing Hybrids: An Orally Bioavailable, Potential, and Multiacting Class of Estrogen Receptor Modulators against Endocrine-Resistant Breast Cancer.,  65  (11.0): [PMID:35611405] [10.1021/acs.jmedchem.2c00525]

Source

Source(1):

• Scientific Literature