| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA261866
Max Phase: Preclinical
Molecular Formula: C21H34O2
Molecular Weight: 318.50
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C[C@@H]1C[C@H]2CC(=O)CC[C@]2(C)[C@H]2CC[C@@]3(C)[C@@H](CC[C@]3(C)O)[C@H]12
Standard InChI: InChI=1S/C21H34O2/c1-13-11-14-12-15(22)5-8-19(14,2)16-6-9-20(3)17(18(13)16)7-10-21(20,4)23/h13-14,16-18,23H,5-12H2,1-4H3/t13-,14+,16+,17+,18-,19+,20+,21+/m1/s1
Standard InChI Key: OXGWMWXYFIDNLU-BECSAXGQSA-N
Associated Targets(Human)
Testis-specific androgen-binding protein 320 Activities
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: 318.50 | Molecular Weight (Monoisotopic): 318.2559 | AlogP: 4.60 | #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: 3.98 | CX LogD: 3.98 |
| Aromatic Rings: 0 | Heavy Atoms: 23 | QED Weighted: 0.71 | Np Likeness Score: 2.34 |
References
| 1. 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):