| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1929246
Max Phase: Preclinical
Molecular Formula: C17H24O4
Molecular Weight: 292.37
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cc(C(=O)CCCCCCCCC(=O)O)ccc1O
Standard InChI: InChI=1S/C17H24O4/c1-13-12-14(10-11-15(13)18)16(19)8-6-4-2-3-5-7-9-17(20)21/h10-12,18H,2-9H2,1H3,(H,20,21)
Standard InChI Key: WCUPIBJMBMQKDQ-UHFFFAOYSA-N
Associated Targets(non-human)
Bile acid receptor 142 Activities
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: 292.37 | Molecular Weight (Monoisotopic): 292.1675 | AlogP: 4.09 | #Rotatable Bonds: 10 |
| Polar Surface Area: 74.60 | Molecular Species: ACID | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 5.02 | CX Basic pKa: | CX LogP: 4.23 | CX LogD: 1.81 |
| Aromatic Rings: 1 | Heavy Atoms: 21 | QED Weighted: 0.50 | Np Likeness Score: 0.30 |
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):