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ID: ALA1765964
Max Phase: Preclinical
Molecular Formula: C28H34O
Molecular Weight: 386.58
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C=C(c1ccccc1)[C@@]12C[C@H](O)C[C@@H]1CC(CCCCCC)=C2c1ccccc1
Standard InChI: InChI=1S/C28H34O/c1-3-4-5-8-17-24-18-25-19-26(29)20-28(25,21(2)22-13-9-6-10-14-22)27(24)23-15-11-7-12-16-23/h6-7,9-16,25-26,29H,2-5,8,17-20H2,1H3/t25-,26+,28-/m0/s1
Standard InChI Key: BISTUQHMVLSHNR-REUBFRLUSA-N
Associated Targets(Human)
Steroidogenic factor 1 399 Activities
Orphan nuclear receptor LRH-1 736 Activities
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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: 386.58 | Molecular Weight (Monoisotopic): 386.2610 | AlogP: 7.29 | #Rotatable Bonds: 8 |
| 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: 6.97 | CX LogD: 6.97 |
| Aromatic Rings: 2 | Heavy Atoms: 29 | QED Weighted: 0.47 | Np Likeness Score: 0.87 |
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):