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ID: ALA1765956
Max Phase: Preclinical
Molecular Formula: C29H36
Molecular Weight: 384.61
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C=C(c1ccccc1)[C@@]12CCCC[C@@H]1CC(CCCCCC)=C2c1ccccc1
Standard InChI: InChI=1S/C29H36/c1-3-4-5-8-19-26-22-27-20-13-14-21-29(27,23(2)24-15-9-6-10-16-24)28(26)25-17-11-7-12-18-25/h6-7,9-12,15-18,27H,2-5,8,13-14,19-22H2,1H3/t27-,29+/m1/s1
Standard InChI Key: VCHOLINCACDFIH-PXJZQJOASA-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 |
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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: 384.61 | Molecular Weight (Monoisotopic): 384.2817 | AlogP: 8.70 | #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: 8.80 | CX LogD: 8.80 |
| Aromatic Rings: 2 | Heavy Atoms: 29 | QED Weighted: 0.40 | Np Likeness Score: 0.69 |
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):