| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA1628190
Max Phase: Preclinical
Molecular Formula: C28H37NO3
Molecular Weight: 435.61
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN(C)CCOc1ccc([C@H]2C[C@]3(C)[C@@H](O)CC[C@H]3[C@@H]3CCc4cc(O)ccc4[C@H]32)cc1
Standard InChI: InChI=1S/C28H37NO3/c1-28-17-24(18-4-8-21(9-5-18)32-15-14-29(2)3)27-22-11-7-20(30)16-19(22)6-10-23(27)25(28)12-13-26(28)31/h4-5,7-9,11,16,23-27,30-31H,6,10,12-15,17H2,1-3H3/t23-,24+,25-,26-,27+,28-/m0/s1
Standard InChI Key: VBPPJMXMMHJPDP-JZFZMOLRSA-N
Associated Targets(Human)
Estrogen receptor alpha 17718 Activities
Estrogen receptor beta 9272 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Associated Targets(non-human)
Estrogen receptor 1901 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 435.61 | Molecular Weight (Monoisotopic): 435.2773 | AlogP: 4.94 | #Rotatable Bonds: 5 |
| Polar Surface Area: 52.93 | Molecular Species: BASE | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.31 | CX Basic pKa: 8.77 | CX LogP: 4.83 | CX LogD: 3.63 |
| Aromatic Rings: 2 | Heavy Atoms: 32 | QED Weighted: 0.70 | Np Likeness Score: 1.11 |
References
| 1. Poupaert JH, Lambert DM, Vamecq J, Abul-Hajj YJ. (1995) Molecular modeling studies on 11-aminoethoxyphenyl and 7-aminoethoxyphenyl estradiols. evidence suggesting a common hydrophobic pocket in estrogen receptor, 5 (8): [10.1016/0960-894X(95)00128-G] |
| 2. Hanson RN, Hua E, Hendricks JA, Labaree D, Hochberg RB.. (2012) Synthesis and evaluation of 11β-(4-substituted phenyl) estradiol analogs: transition from estrogen receptor agonists to antagonists., 20 (12): [PMID:22608920] [10.1016/j.bmc.2012.04.041] |
Source
Source(1):