| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3342904
Max Phase: Preclinical
Molecular Formula: C30H33BrN2O3
Molecular Weight: 549.51
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C[C@]12CC[C@H](OC(=O)c3ccc(Br)cc3)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(n3ccnc3)=C(C=O)C[C@@H]12
Standard InChI: InChI=1S/C30H33BrN2O3/c1-29-11-9-23(36-28(35)19-3-6-22(31)7-4-19)16-21(29)5-8-24-25(29)10-12-30(2)26(24)15-20(17-34)27(30)33-14-13-32-18-33/h3-7,13-14,17-18,23-26H,8-12,15-16H2,1-2H3/t23-,24+,25-,26-,29-,30-/m0/s1
Standard InChI Key: IKEQLHKYNNMPJS-HURDLCFYSA-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: 549.51 | Molecular Weight (Monoisotopic): 548.1675 | AlogP: 6.85 | #Rotatable Bonds: 4 |
| Polar Surface Area: 61.19 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 2 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 6.10 | CX LogP: 5.60 | CX LogD: 5.59 |
| Aromatic Rings: 2 | Heavy Atoms: 36 | QED Weighted: 0.24 | Np Likeness Score: 0.69 |
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):