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ID: ALA469316
Max Phase: Preclinical
Molecular Formula: C30H33NO2
Molecular Weight: 439.60
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ccc(CC2=C(c3ccc(OCCN4CCCC4)cc3)c3ccccc3OCC2)cc1
Standard InChI: InChI=1S/C30H33NO2/c1-23-8-10-24(11-9-23)22-26-16-20-33-29-7-3-2-6-28(29)30(26)25-12-14-27(15-13-25)32-21-19-31-17-4-5-18-31/h2-3,6-15H,4-5,16-22H2,1H3
Standard InChI Key: VNXCCXOYYYSQGO-UHFFFAOYSA-N
Associated Targets(Human)
MCF7 126967 Activities
MDA-MB-231 73002 Activities
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Associated Targets(non-human)
Estrogen receptor beta 73 Activities
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Estrogen receptor alpha 180 Activities
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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: 439.60 | Molecular Weight (Monoisotopic): 439.2511 | AlogP: 6.30 | #Rotatable Bonds: 7 |
| Polar Surface Area: 21.70 | Molecular Species: BASE | HBA: 3 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 8.95 | CX LogP: 6.50 | CX LogD: 4.94 |
| Aromatic Rings: 3 | Heavy Atoms: 33 | QED Weighted: 0.43 | Np Likeness Score: -0.55 |
References
| 1. Barrett I, Meegan MJ, Hughes RB, Carr M, Knox AJ, Artemenko N, Golfis G, Zisterer DM, Lloyd DG.. (2008) Synthesis, biological evaluation, structural-activity relationship, and docking study for a series of benzoxepin-derived estrogen receptor modulators., 16 (21): [PMID:18835176] [10.1016/j.bmc.2008.09.035] |
Source
Source(1):