| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA1765950
Max Phase: Preclinical
Molecular Formula: C28H40
Molecular Weight: 376.63
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C=C(c1ccccc1)[C@@]12CCC[C@@H]1CC(CCCCCC)=C2C1CCCCC1
Standard InChI: InChI=1S/C28H40/c1-3-4-5-8-18-25-21-26-19-13-20-28(26,22(2)23-14-9-6-10-15-23)27(25)24-16-11-7-12-17-24/h6,9-10,14-15,24,26H,2-5,7-8,11-13,16-21H2,1H3/t26-,28+/m1/s1
Standard InChI Key: LLUBAJDYDAQGSK-IAPPQJPRSA-N
Associated Targets(Human)
Steroidogenic factor 1 399 Activities
Orphan nuclear receptor LRH-1 736 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: 376.63 | Molecular Weight (Monoisotopic): 376.3130 | AlogP: 8.74 | #Rotatable Bonds: 8 |
| Polar Surface Area: 0.00 | Molecular Species: | HBA: 0 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 0 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 8.68 | CX LogD: 8.68 |
| Aromatic Rings: 1 | Heavy Atoms: 28 | QED Weighted: 0.31 | Np Likeness Score: 0.80 |
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):