| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA260202
Max Phase: Preclinical
Molecular Formula: C21H30O2
Molecular Weight: 314.47
Molecule Type: Small molecule
Associated Items:
Representations
Synonyms (1): 17-Ethinyl-Dihydrotestosterone
Synonyms from Alternative Forms(1):
Canonical SMILES: C#C[C@]1(O)CC[C@H]2[C@@H]3CC[C@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C
Standard InChI: InChI=1S/C21H30O2/c1-4-21(23)12-9-18-16-6-5-14-13-15(22)7-10-19(14,2)17(16)8-11-20(18,21)3/h1,14,16-18,23H,5-13H2,2-3H3/t14-,16+,17-,18-,19-,20-,21-/m0/s1
Standard InChI Key: PVHMKHVQVIUQIP-JJFNZWTKSA-N
Associated Targets(Human)
Androgen Receptor 11781 Activities
Testis-specific androgen-binding protein 320 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Associated Targets(non-human)
Androgen Receptor 5522 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Molecule Features
| Natural Product: Yes | 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: 314.47 | Molecular Weight (Monoisotopic): 314.2246 | AlogP: 3.96 | #Rotatable Bonds: 0 |
| Polar Surface Area: 37.30 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.56 | CX LogD: 3.56 |
| Aromatic Rings: 0 | Heavy Atoms: 23 | QED Weighted: 0.69 | Np Likeness Score: 1.87 |
References
| 1. Salman M, Chamness GC.. (1991) A potential radioiodinated ligand for androgen receptor: 7 alpha-methyl-17 alpha-(2'-(E)-iodovinyl)-19-nortestosterone., 34 (3): [PMID:2002446] [10.1021/jm00107a021] |
| 2. Cherkasov A, Ban F, Santos-Filho O, Thorsteinson N, Fallahi M, Hammond GL.. (2008) An updated steroid benchmark set and its application in the discovery of novel nanomolar ligands of sex hormone-binding globulin., 51 (7): [PMID:18330978] [10.1021/jm7011485] |
Source
Source(1):