ID: ALA5193100

Max Phase: Preclinical

Molecular Formula: C31H26O5SSe

Molecular Weight: 589.57

Representations

Canonical SMILES:  Cc1cccc(OS(=O)(=O)C2CC3OC2C(c2ccc([Se]c4ccccc4)cc2)=C3c2ccc(O)cc2)c1

Standard InChI:  InChI=1S/C31H26O5SSe/c1-20-6-5-7-24(18-20)36-37(33,34)28-19-27-29(21-10-14-23(32)15-11-21)30(31(28)35-27)22-12-16-26(17-13-22)38-25-8-3-2-4-9-25/h2-18,27-28,31-32H,19H2,1H3

Standard InChI Key:  ACHIEGPKNSPHEW-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: 589.57

Molecular Weight (Monoisotopic): 590.0666

AlogP:

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HBA:

HBD:

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HBA (Lipinski):

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