| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3342891
Max Phase: Preclinical
Molecular Formula: C24H31ClO3
Molecular Weight: 402.96
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C[C@]12CC[C@H](OC(=O)C3CC3)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(Cl)=C(C=O)C[C@@H]12
Standard InChI: InChI=1S/C24H31ClO3/c1-23-9-7-17(28-22(27)14-3-4-14)12-16(23)5-6-18-19(23)8-10-24(2)20(18)11-15(13-26)21(24)25/h5,13-14,17-20H,3-4,6-12H2,1-2H3/t17-,18+,19-,20-,23-,24-/m0/s1
Standard InChI Key: KMCUFWGSXBXDEX-MMJASOHGSA-N
Associated Targets(Human)
Steroid 5-alpha-reductase 2 937 Activities
Associated Targets(non-human)
Steroid 5-alpha-reductase 1 193 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Androgen Receptor 5522 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: 402.96 | Molecular Weight (Monoisotopic): 402.1962 | AlogP: 5.57 | #Rotatable Bonds: 3 |
| Polar Surface Area: 43.37 | Molecular Species: | HBA: 3 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.40 | CX LogD: 4.40 |
| Aromatic Rings: 0 | Heavy Atoms: 28 | QED Weighted: 0.35 | Np Likeness Score: 1.42 |
References
| 1. Bratoeff E, Garrido M, Ramírez-Apan T, Heuze Y, Sánchez A, Soriano J, Cabeza M.. (2014) Effect of dehydroepiandrosterone derivatives on the activity of 5α-reductase isoenzymes and on cancer cell line PC-3., 22 (21): [PMID:25261928] [10.1016/j.bmc.2014.08.019] |
Source
Source(1):