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ID: ALA5181808
Max Phase: Preclinical
Molecular Formula: C30H25N3O7
Molecular Weight: 539.54
Associated Items:
Representations
Canonical SMILES: Nc1ccc(-c2c(C(=O)c3ccc(OCCN4CC(C(=O)O)=CCC4=O)cc3)c3ccc(O)cc3[nH]c2=O)cc1
Standard InChI: InChI=1S/C30H25N3O7/c31-20-6-1-17(2-7-20)26-27(23-11-8-21(34)15-24(23)32-29(26)37)28(36)18-3-9-22(10-4-18)40-14-13-33-16-19(30(38)39)5-12-25(33)35/h1-11,15,34H,12-14,16,31H2,(H,32,37)(H,38,39)
Standard InChI Key: PYCXXPIENKXMHJ-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: 539.54 | Molecular Weight (Monoisotopic): 539.1693 | AlogP: 3.34 | #Rotatable Bonds: 8 |
| Polar Surface Area: 163.02 | Molecular Species: ACID | HBA: 7 | HBD: 4 |
| #RO5 Violations: 1 | HBA (Lipinski): 10 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 3.78 | CX Basic pKa: 2.99 | CX LogP: 1.94 | CX LogD: -1.00 |
| Aromatic Rings: 4 | Heavy Atoms: 40 | QED Weighted: 0.20 | Np Likeness Score: 0.05 |
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):