ID: ALA5175126

Max Phase: Preclinical

Molecular Formula: C31H26O6SSe

Molecular Weight: 605.57

Representations

Canonical SMILES:  COc1cccc(OS(=O)(=O)C2CC3OC2C(c2ccc(O)cc2)=C3c2ccc([Se]c3ccccc3)cc2)c1

Standard InChI:  InChI=1S/C31H26O6SSe/c1-35-23-6-5-7-24(18-23)37-38(33,34)28-19-27-29(30(31(28)36-27)21-10-14-22(32)15-11-21)20-12-16-26(17-13-20)39-25-8-3-2-4-9-25/h2-18,27-28,31-32H,19H2,1H3

Standard InChI Key:  MFSSRSGYGJPKII-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: 605.57

Molecular Weight (Monoisotopic): 606.0615

AlogP:

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HBA:

HBD:

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HBD (Lipinski):

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CX Acidic pKa:

CX Basic pKa:

CX LogP:

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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