| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1929244
Max Phase: Preclinical
Molecular Formula: C26H25N3O4
Molecular Weight: 443.50
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(/C(C)=N/NC(=O)CC(=O)N(C(=O)c2ccccc2)c2ccc(C)cc2)cc1
Standard InChI: InChI=1S/C26H25N3O4/c1-18-9-13-22(14-10-18)29(26(32)21-7-5-4-6-8-21)25(31)17-24(30)28-27-19(2)20-11-15-23(33-3)16-12-20/h4-16H,17H2,1-3H3,(H,28,30)/b27-19+
Standard InChI Key: SUHGVDRUULOBLM-ZXVVBBHZSA-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: 443.50 | Molecular Weight (Monoisotopic): 443.1845 | AlogP: 4.11 | #Rotatable Bonds: 7 |
| Polar Surface Area: 88.07 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.71 | CX Basic pKa: 1.43 | CX LogP: 4.12 | CX LogD: 4.12 |
| Aromatic Rings: 3 | Heavy Atoms: 33 | QED Weighted: 0.34 | Np Likeness Score: -1.10 |
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):