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ID: ALA2114182
Max Phase: Preclinical
Molecular Formula: C20H20O2
Molecular Weight: 292.38
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C[C@@H]1Cc2cc(O)ccc2C2=C1c1ccc(O)cc1C[C@H]2C
Standard InChI: InChI=1S/C20H20O2/c1-11-7-13-9-15(21)4-6-18(13)20-12(2)8-14-10-16(22)3-5-17(14)19(11)20/h3-6,9-12,21-22H,7-8H2,1-2H3/t11-,12-/m1/s1
Standard InChI Key: KZUYEPBUFHNSDS-VXGBXAGGSA-N
Associated Targets(Human)
Estrogen receptor alpha 17718 Activities
Estrogen receptor beta 9272 Activities
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Estrogen receptor 3070 Activities
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Associated Targets(non-human)
Estrogen receptor 420 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: 292.38 | Molecular Weight (Monoisotopic): 292.1463 | AlogP: 4.39 | #Rotatable Bonds: 0 |
| Polar Surface Area: 40.46 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.69 | CX Basic pKa: | CX LogP: 4.98 | CX LogD: 4.96 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.76 | Np Likeness Score: 0.83 |
References
| 1. Meyers MJ, Sun J, Carlson KE, Katzenellenbogen BS, Katzenellenbogen JA.. (1999) Estrogen receptor subtype-selective ligands: asymmetric synthesis and biological evaluation of cis- and trans-5,11-dialkyl- 5,6,11, 12-tetrahydrochrysenes., 42 (13): [PMID:10395487] [10.1021/jm990101b] |
Source
Source(1):