| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1929386
Max Phase: Preclinical
Molecular Formula: C22H29F3O3
Molecular Weight: 398.46
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C[C@]12CC[C@H]3[C@@H](CCC4CC(=O)/C(=C\C(F)(F)F)C[C@@]43C)[C@@H]1CC[C@@H]2C(=O)O
Standard InChI: InChI=1S/C22H29F3O3/c1-20-8-7-16-14(15(20)5-6-17(20)19(27)28)4-3-13-9-18(26)12(10-21(13,16)2)11-22(23,24)25/h11,13-17H,3-10H2,1-2H3,(H,27,28)/b12-11-/t13?,14-,15-,16-,17+,20-,21-/m0/s1
Standard InChI Key: GQVSUOMNKPEXIZ-FPICGOLZSA-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: 398.46 | Molecular Weight (Monoisotopic): 398.2069 | AlogP: 5.40 | #Rotatable Bonds: 1 |
| Polar Surface Area: 54.37 | Molecular Species: ACID | HBA: 2 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 4.74 | CX Basic pKa: | CX LogP: 5.07 | CX LogD: 2.46 |
| Aromatic Rings: 0 | Heavy Atoms: 28 | QED Weighted: 0.60 | Np Likeness Score: 1.53 |
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):