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ID: ALA5191405
Max Phase: Preclinical
Molecular Formula: C28H36N4O5
Molecular Weight: 508.62
Associated Items:
Representations
Canonical SMILES: CC(CN1CCCC2CCCNC21)OCC(=O)N1Nc2cc(O)ccc2C2COc3cc(O)ccc3C21
Standard InChI: InChI=1S/C28H36N4O5/c1-17(14-31-11-3-5-18-4-2-10-29-28(18)31)36-16-26(35)32-27-22-9-7-20(34)13-25(22)37-15-23(27)21-8-6-19(33)12-24(21)30-32/h6-9,12-13,17-18,23,27-30,33-34H,2-5,10-11,14-16H2,1H3
Standard InChI Key: DIKAQBJCHZVUSN-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: 508.62 | Molecular Weight (Monoisotopic): 508.2686 | AlogP: 3.31 | #Rotatable Bonds: 5 |
| Polar Surface Area: 106.53 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 4 |
| #RO5 Violations: 1 | HBA (Lipinski): 9 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 9.26 | CX Basic pKa: 8.35 | CX LogP: 2.81 | CX LogD: 2.08 |
| Aromatic Rings: 2 | Heavy Atoms: 37 | QED Weighted: 0.49 | Np Likeness Score: 0.48 |
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):