| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA1765946
Max Phase: Preclinical
Molecular Formula: C30H38
Molecular Weight: 398.63
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C=C(c1ccccc1)[C@@]12CCC[C@@H]1CC(CCCCCC)=C2c1ccc(CC)cc1
Standard InChI: InChI=1S/C30H38/c1-4-6-7-9-15-27-22-28-16-12-21-30(28,23(3)25-13-10-8-11-14-25)29(27)26-19-17-24(5-2)18-20-26/h8,10-11,13-14,17-20,28H,3-7,9,12,15-16,21-22H2,1-2H3/t28-,30+/m1/s1
Standard InChI Key: NLLOOZYIABJDEK-DGPALRBDSA-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 |
|---|
Properties
| Molecular Weight: 398.63 | Molecular Weight (Monoisotopic): 398.2974 | AlogP: 8.88 | #Rotatable Bonds: 9 |
| 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: 9.31 | CX LogD: 9.31 |
| Aromatic Rings: 2 | Heavy Atoms: 30 | QED Weighted: 0.37 | Np Likeness Score: 0.60 |
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):