| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3342893
Max Phase: Preclinical
Molecular Formula: C26H35ClO3
Molecular Weight: 431.02
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C[C@]12CC[C@H](OC(=O)C3CCCC3)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(Cl)=C(C=O)C[C@@H]12
Standard InChI: InChI=1S/C26H35ClO3/c1-25-11-9-19(30-24(29)16-5-3-4-6-16)14-18(25)7-8-20-21(25)10-12-26(2)22(20)13-17(15-28)23(26)27/h7,15-16,19-22H,3-6,8-14H2,1-2H3/t19-,20+,21-,22-,25-,26-/m0/s1
Standard InChI Key: KTSVZJASDMKMQE-RACKXPAOSA-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 |
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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 |
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Properties
| Molecular Weight: 431.02 | Molecular Weight (Monoisotopic): 430.2275 | AlogP: 6.35 | #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: 5.29 | CX LogD: 5.29 |
| Aromatic Rings: 0 | Heavy Atoms: 30 | QED Weighted: 0.30 | Np Likeness Score: 1.31 |
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):