| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA1765951
Max Phase: Preclinical
Molecular Formula: C25H36O
Molecular Weight: 352.56
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C=C(c1ccccc1)[C@@]12CCC[C@@H]1CC(CCCCCC)=C2CCCO
Standard InChI: InChI=1S/C25H36O/c1-3-4-5-7-14-22-19-23-15-10-17-25(23,24(22)16-11-18-26)20(2)21-12-8-6-9-13-21/h6,8-9,12-13,23,26H,2-5,7,10-11,14-19H2,1H3/t23-,25+/m1/s1
Standard InChI Key: MAPPOYXUJWOQBV-NOZRDPDXSA-N
Associated Targets(Human)
Orphan nuclear receptor LRH-1 736 Activities
Steroidogenic factor 1 399 Activities
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Associated Targets(non-human)
Steroidogenic factor 1 16 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 |
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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: 352.56 | Molecular Weight (Monoisotopic): 352.2766 | AlogP: 6.93 | #Rotatable Bonds: 10 |
| Polar Surface Area: 20.23 | Molecular Species: NEUTRAL | HBA: 1 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 1 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 6.53 | CX LogD: 6.53 |
| Aromatic Rings: 1 | Heavy Atoms: 26 | QED Weighted: 0.36 | Np Likeness Score: 1.05 |
References
| 1. Whitby RJ, Stec J, Blind RD, Dixon S, Leesnitzer LM, Orband-Miller LA, Williams SP, Willson TM, Xu R, Zuercher WJ, Cai F, Ingraham HA.. (2011) Small molecule agonists of the orphan nuclear receptors steroidogenic factor-1 (SF-1, NR5A1) and liver receptor homologue-1 (LRH-1, NR5A2)., 54 (7): [PMID:21391689] [10.1021/jm1014296] |
Source
Source(1):