ID: ALA1765947
Chembl Id: CHEMBL1765947
PubChem CID: 52937248
Max Phase: Preclinical
Molecular Formula: C25H36
Molecular Weight: 336.56
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: C=C(c1ccccc1)[C@@]12CCC[C@@H]1CC(CCCCCC)=C2CCC
Standard InChI: InChI=1S/C25H36/c1-4-6-7-9-16-22-19-23-17-12-18-25(23,24(22)13-5-2)20(3)21-14-10-8-11-15-21/h8,10-11,14-15,23H,3-7,9,12-13,16-19H2,1-2H3/t23-,25+/m1/s1
Standard InChI Key: IJYTURVKDRRVRU-NOZRDPDXSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 336.56 | Molecular Weight (Monoisotopic): 336.2817 | AlogP: 7.96 | #Rotatable Bonds: 9 |
| Polar Surface Area: 0.00 | Molecular Species: ┄ | HBA: ┄ | HBD: ┄ |
| #RO5 Violations: 1 | HBA (Lipinski): ┄ | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 7.97 | CX LogD: 7.97 |
| Aromatic Rings: 1 | Heavy Atoms: 25 | QED Weighted: 0.32 | Np Likeness Score: 0.86 |
| 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] |
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