| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA1628188
Max Phase: Preclinical
Molecular Formula: C19H25FO3
Molecular Weight: 320.40
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CO[C@H]1C[C@]2(C)[C@@H](O)[C@@H](F)C[C@H]2[C@@H]2CCc3cc(O)ccc3[C@H]21
Standard InChI: InChI=1S/C19H25FO3/c1-19-9-16(23-2)17-12-6-4-11(21)7-10(12)3-5-13(17)14(19)8-15(20)18(19)22/h4,6-7,13-18,21-22H,3,5,8-9H2,1-2H3/t13-,14-,15-,16-,17+,18-,19-/m0/s1
Standard InChI Key: HPWNWIGEGOPWMQ-SLMGBJJTSA-N
Associated Targets(Human)
Testis-specific androgen-binding protein 320 Activities
Associated Targets(non-human)
Estrogen receptor 1901 Activities
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Alpha-fetoglobulin 20 Activities
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Rattus norvegicus 775804 Activities
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Androgen Receptor 5522 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 |
|---|
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: 320.40 | Molecular Weight (Monoisotopic): 320.1788 | AlogP: 3.18 | #Rotatable Bonds: 1 |
| Polar Surface Area: 49.69 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.21 | CX Basic pKa: | CX LogP: 2.90 | CX LogD: 2.90 |
| Aromatic Rings: 1 | Heavy Atoms: 23 | QED Weighted: 0.84 | Np Likeness Score: 1.96 |
References
| 1. VanBrocklin HF, Carlson KE, Katzenellenbogen JA, Welch MJ.. (1993) 16 beta-([18F]fluoro)estrogens: systematic investigation of a new series of fluorine-18-labeled estrogens as potential imaging agents for estrogen-receptor-positive breast tumors., 36 (11): [PMID:7684451] [10.1021/jm00063a012] |
| 2. Liu A, Carlson KE, Katzenellenbogen JA.. (1992) Synthesis of high affinity fluorine-substituted ligands for the androgen receptor. Potential agents for imaging prostatic cancer by positron emission tomography., 35 (11): [PMID:1597861] [10.1021/jm00089a024] |
Source
Source(1):