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ID: ALA5178110
Max Phase: Preclinical
Molecular Formula: C32H28N2O5
Molecular Weight: 520.59
Associated Items:
Representations
Canonical SMILES: Cc1cc(C(=O)C2=C(c3ccc(O)cc3)COc3cc(O)ccc32)ccc1OCCN1Cc2cccnc2C1
Standard InChI: InChI=1S/C32H28N2O5/c1-20-15-22(6-11-29(20)38-14-13-34-17-23-3-2-12-33-28(23)18-34)32(37)31-26-10-9-25(36)16-30(26)39-19-27(31)21-4-7-24(35)8-5-21/h2-12,15-16,35-36H,13-14,17-19H2,1H3
Standard InChI Key: KJPMCJKEKZQPGD-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: 520.59 | Molecular Weight (Monoisotopic): 520.1998 | AlogP: 5.38 | #Rotatable Bonds: 7 |
| Polar Surface Area: 92.12 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 8.16 | CX Basic pKa: 5.52 | CX LogP: 5.04 | CX LogD: 4.97 |
| Aromatic Rings: 4 | Heavy Atoms: 39 | QED Weighted: 0.32 | Np Likeness Score: -0.09 |
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):