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ID: ALA5174813
Max Phase: Preclinical
Molecular Formula: C33H25NO6
Molecular Weight: 531.56
Associated Items:
Representations
Canonical SMILES: O=C(c1ccc(OCCN2C=Cc3ccccc3C2)cc1)c1c(-c2ccc(O)cc2)oc(=O)c2cc(O)ccc12
Standard InChI: InChI=1S/C33H25NO6/c35-25-9-5-23(6-10-25)32-30(28-14-11-26(36)19-29(28)33(38)40-32)31(37)22-7-12-27(13-8-22)39-18-17-34-16-15-21-3-1-2-4-24(21)20-34/h1-16,19,35-36H,17-18,20H2
Standard InChI Key: QLYZYLKQDKMAOV-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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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: 531.56 | Molecular Weight (Monoisotopic): 531.1682 | AlogP: 5.97 | #Rotatable Bonds: 7 |
| Polar Surface Area: 100.21 | Molecular Species: ACID | HBA: 7 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 6.30 | CX Basic pKa: 6.94 | CX LogP: 4.88 | CX LogD: 4.63 |
| Aromatic Rings: 5 | Heavy Atoms: 40 | QED Weighted: 0.25 | Np Likeness Score: 0.26 |
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):