| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1929245
Max Phase: Preclinical
Molecular Formula: C30H32O2
Molecular Weight: 424.58
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C1=C(c2ccc(OCc3ccccc3)c(OCc3ccccc3)c2)CC2CCCCC2C1
Standard InChI: InChI=1S/C30H32O2/c1-3-9-23(10-4-1)21-31-29-18-17-28(20-30(29)32-22-24-11-5-2-6-12-24)27-16-15-25-13-7-8-14-26(25)19-27/h1-6,9-12,16-18,20,25-26H,7-8,13-15,19,21-22H2
Standard InChI Key: CPEYWROBUIDLPI-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: 424.58 | Molecular Weight (Monoisotopic): 424.2402 | AlogP: 7.83 | #Rotatable Bonds: 7 |
| Polar Surface Area: 18.46 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 2 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 7.95 | CX LogD: 7.95 |
| Aromatic Rings: 3 | Heavy Atoms: 32 | QED Weighted: 0.38 | Np Likeness Score: 0.13 |
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):