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ID: ALA5187253
Max Phase: Preclinical
Molecular Formula: C24H25N3O6
Molecular Weight: 451.48
Associated Items:
Representations
Canonical SMILES: O=C(COCN1CCCCC1)CN1Nc2cc(O)ccc2-c2c1c1ccc(O)cc1oc2=O
Standard InChI: InChI=1S/C24H25N3O6/c28-15-4-6-18-20(10-15)25-27(12-17(30)13-32-14-26-8-2-1-3-9-26)23-19-7-5-16(29)11-21(19)33-24(31)22(18)23/h4-7,10-11,25,28-29H,1-3,8-9,12-14H2
Standard InChI Key: ZOIOYCAFYGHCOY-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: 451.48 | Molecular Weight (Monoisotopic): 451.1743 | AlogP: 3.05 | #Rotatable Bonds: 6 |
| Polar Surface Area: 115.48 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.28 | CX Basic pKa: 6.28 | CX LogP: 1.96 | CX LogD: 1.80 |
| Aromatic Rings: 3 | Heavy Atoms: 33 | QED Weighted: 0.49 | Np Likeness Score: 0.13 |
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):