| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA1929243
Max Phase: Preclinical
Molecular Formula: C25H26O
Molecular Weight: 342.48
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCc1ccc([C@@H](CC(=O)c2ccccc2)c2ccccc2)cc1
Standard InChI: InChI=1S/C25H26O/c1-2-3-10-20-15-17-22(18-16-20)24(21-11-6-4-7-12-21)19-25(26)23-13-8-5-9-14-23/h4-9,11-18,24H,2-3,10,19H2,1H3/t24-/m0/s1
Standard InChI Key: SPFSVEKWCKWVLI-DEOSSOPVSA-N
Associated Targets(Human)
Bile acid receptor FXR 6228 Activities
Associated Targets(non-human)
Bile acid receptor 142 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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 342.48 | Molecular Weight (Monoisotopic): 342.1984 | AlogP: 6.43 | #Rotatable Bonds: 8 |
| Polar Surface Area: 17.07 | Molecular Species: NEUTRAL | HBA: 1 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 1 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 7.08 | CX LogD: 7.08 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.43 | Np Likeness Score: -0.23 |
References
| 1. Schuster D, Markt P, Grienke U, Mihaly-Bison J, Binder M, Noha SM, Rollinger JM, Stuppner H, Bochkov VN, Wolber G.. (2011) Pharmacophore-based discovery of FXR agonists. Part I: Model development and experimental validation., 19 (23): [PMID:22018919] [10.1016/j.bmc.2011.09.056] |
Source
Source(1):