| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5266961
Max Phase: Preclinical
Molecular Formula: C29H31F3N4O7S
Molecular Weight: 636.65
Associated Items:
Representations
Canonical SMILES: CS(=O)(=O)NC(=O)c1ccc(N2CCC3(CC2)CC(OCc2c(-c4ccccc4OC(F)(F)F)noc2C2CC2)CO3)nc1
Standard InChI: InChI=1S/C29H31F3N4O7S/c1-44(38,39)35-27(37)19-8-9-24(33-15-19)36-12-10-28(11-13-36)14-20(16-41-28)40-17-22-25(34-43-26(22)18-6-7-18)21-4-2-3-5-23(21)42-29(30,31)32/h2-5,8-9,15,18,20H,6-7,10-14,16-17H2,1H3,(H,35,37)
Standard InChI Key: NPLLTNUZKCYQRF-UHFFFAOYSA-N
Associated Targets(Human)
Bile acid receptor FXR 6228 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 636.65 | Molecular Weight (Monoisotopic): 636.1866 | AlogP: 4.55 | #Rotatable Bonds: 9 |
| Polar Surface Area: 133.09 | Molecular Species: ACID | HBA: 10 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 11 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 2.62 | CX Basic pKa: 6.26 | CX LogP: 1.83 | CX LogD: 2.78 |
| Aromatic Rings: 3 | Heavy Atoms: 44 | QED Weighted: 0.36 | Np Likeness Score: -0.91 |
References
| 1. Fang Y, Hegazy L, Finck BN, Elgendy B.. (2021) Recent Advances in the Medicinal Chemistry of Farnesoid X Receptor., 64 (24.0): [PMID:34889100] [10.1021/acs.jmedchem.1c01017] |
Source
Source(1):