| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2068756
Max Phase: Preclinical
Molecular Formula: C24H34O3
Molecular Weight: 370.53
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCC(=O)CC[C@H]1C[C@]2(C)[C@@H](O)CC[C@H]2[C@@H]2CCc3cc(O)ccc3[C@@H]12
Standard InChI: InChI=1S/C24H34O3/c1-3-4-17(25)7-5-16-14-24(2)21(11-12-22(24)27)20-9-6-15-13-18(26)8-10-19(15)23(16)20/h8,10,13,16,20-23,26-27H,3-7,9,11-12,14H2,1-2H3/t16-,20-,21-,22-,23+,24-/m0/s1
Standard InChI Key: ZVLQWISKMJQTAN-GPLANBPFSA-N
Associated Targets(Human)
Ishikawa 877 Activities
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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 370.53 | Molecular Weight (Monoisotopic): 370.2508 | AlogP: 4.98 | #Rotatable Bonds: 5 |
| Polar Surface Area: 57.53 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.31 | CX Basic pKa: | CX LogP: 5.08 | CX LogD: 5.08 |
| Aromatic Rings: 1 | Heavy Atoms: 27 | QED Weighted: 0.77 | Np Likeness Score: 1.93 |
References
| 1. Zhang JX, Labaree DC, Hochberg RB.. (2005) Nonpolar and short side chain groups at C-11beta of estradiol result in antiestrogens., 48 (5): [PMID:15743187] [10.1021/jm049352x] |
Source
Source(1):