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ID: ALA5195371
Max Phase: Preclinical
Molecular Formula: C24H20N2O8S
Molecular Weight: 496.50
Associated Items:
Representations
Canonical SMILES: Nc1ccc(-c2c(C(=O)c3ccc(OCCNS(=O)(=O)O)cc3)c3ccc(O)cc3oc2=O)cc1
Standard InChI: InChI=1S/C24H20N2O8S/c25-16-5-1-14(2-6-16)21-22(19-10-7-17(27)13-20(19)34-24(21)29)23(28)15-3-8-18(9-4-15)33-12-11-26-35(30,31)32/h1-10,13,26-27H,11-12,25H2,(H,30,31,32)
Standard InChI Key: PATAFNKRVMWVGP-UHFFFAOYSA-N
Associated Targets(Human)
ESR1 Tclin Estrogen receptor alpha (17718 Activities)
ESR2 Tclin Estrogen receptor beta (9272 Activities)
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MCF7 (126967 Activities)
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MDA-MB-231 (73002 Activities)
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MRC5 (9203 Activities)
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PGR Tclin Progesterone receptor (8562 Activities)
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Ishikawa (877 Activities)
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Breast carcinoma cell (217 Activities)
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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 |
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: 496.50 | Molecular Weight (Monoisotopic): 496.0940 | AlogP: 2.75 | #Rotatable Bonds: 8 |
| Polar Surface Area: 169.16 | Molecular Species: ACID | HBA: 8 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 10 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: -1.37 | CX Basic pKa: 2.92 | CX LogP: 1.81 | CX LogD: -0.96 |
| Aromatic Rings: 4 | Heavy Atoms: 35 | QED Weighted: 0.09 | Np Likeness Score: 0.00 |
References
| 1. Kurtanović N, Tomašević N, Matić S, Mitrović MM, Kostić DA, Sabatino M, Antonini L, Ragno R, Mladenović M.. (2022) Human estrogen receptor α antagonists, part 2: Synthesis driven by rational design, in vitro antiproliferative, and in vivo anticancer evaluation of innovative coumarin-related antiestrogens as breast cancer suppressants., 227 [PMID:34710747] [10.1016/j.ejmech.2021.113869] |
Source
Source(1):