| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5220664
Max Phase: Preclinical
Molecular Formula: C28H23Cl2F3N4O3S
Molecular Weight: 623.48
Associated Items:
Representations
Canonical SMILES: CN(Cc1cccc(C(=O)NO)c1)c1ccc(OCc2c(-c3c(Cl)cccc3Cl)nsc2C2CC2)nc1C(F)(F)F
Standard InChI: InChI=1S/C28H23Cl2F3N4O3S/c1-37(13-15-4-2-5-17(12-15)27(38)35-39)21-10-11-22(34-26(21)28(31,32)33)40-14-18-24(36-41-25(18)16-8-9-16)23-19(29)6-3-7-20(23)30/h2-7,10-12,16,39H,8-9,13-14H2,1H3,(H,35,38)
Standard InChI Key: KVJSNIKDQRLOKY-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: 623.48 | Molecular Weight (Monoisotopic): 622.0820 | AlogP: 7.74 | #Rotatable Bonds: 9 |
| Polar Surface Area: 87.58 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 9.04 | CX Basic pKa: 1.57 | CX LogP: 7.99 | CX LogD: 7.98 |
| Aromatic Rings: 4 | Heavy Atoms: 41 | QED Weighted: 0.15 | Np Likeness Score: -1.47 |
References
| 1. Zhu Y, Zhang J, Min F, Yang X, Li L, Zhang Y, Hou X, Fang H.. (2022) Design, synthesis and biological evaluations of novel farnesoid X receptor (FXR) agonists., 76 [PMID:36130662] [10.1016/j.bmcl.2022.128993] |
Source
Source(1):