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ID: ALA4800654
Max Phase: Preclinical
Molecular Formula: C24H20O6S
Molecular Weight: 436.49
Molecule Type: Unknown
Associated Items:
Representations
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
Associated Targets(Human)
KDM1A Tchem Lysine-specific histone demethylase 1 (3916 Activities)
MCF7 (126967 Activities)
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ESR1 Tclin Estrogen receptor alpha (17718 Activities)
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ESR2 Tclin Estrogen receptor beta (9272 Activities)
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MDA-MB-231 (73002 Activities)
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MCF-10A (2462 Activities)
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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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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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: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| 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):