Phenyl 5,6-bis(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonate

ID: ALA4800654

Chembl Id: CHEMBL4800654

PubChem CID: 73019239

Max Phase: Preclinical

Molecular Formula: C24H20O6S

Molecular Weight: 436.49

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=S(=O)(Oc1ccccc1)C1CC2OC1C(c1ccc(O)cc1)=C2c1ccc(O)cc1

Standard InChI:  InChI=1S/C24H20O6S/c25-17-10-6-15(7-11-17)22-20-14-21(31(27,28)30-19-4-2-1-3-5-19)24(29-20)23(22)16-8-12-18(26)13-9-16/h1-13,20-21,24-26H,14H2

Standard InChI Key:  KRJVPVGVFUQQGQ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4800654

   CID 73019239

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 436.49

Molecular Weight (Monoisotopic): 436.0981

AlogP: 3.96

#Rotatable Bonds: 5

Polar Surface Area: 93.06

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.00

CX Basic pKa: ┄

CX LogP: 4.18

CX LogD: 4.17

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.59

Np Likeness Score: 0.24

References

1. He M,Ning W,Hu Z,Huang J,Dong C,Zhou HB.  (2020)  Design, synthesis and biological evaluation of novel dual-acting modulators targeting both estrogen receptor α (ERα) and lysine-specific demethylase 1 (LSD1) for treatment of breast cancer.,  195  [PMID:32283297] [10.1016/j.ejmech.2020.112281]

2. Zhao C, Tang C, Li C, Ning W, Hu Z, Xin L, Zhou HB, Huang J..  (2021)  Novel hybrid conjugates with dual estrogen receptor α degradation and histone deacetylase inhibitory activities for breast cancer therapy.,  40  [PMID:33965842] [10.1016/j.bmc.2021.116185]

3. 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