| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5220022
Max Phase: Preclinical
Molecular Formula: C28H30Cl2F3N3O3S
Molecular Weight: 616.53
Associated Items:
Representations
Canonical SMILES: CC(C)c1snc(-c2c(Cl)cccc2Cl)c1COc1ccc(N(C)CC2CCCC(C(=O)O)C2)c(C(F)(F)F)n1
Standard InChI: InChI=1S/C28H30Cl2F3N3O3S/c1-15(2)25-18(24(35-40-25)23-19(29)8-5-9-20(23)30)14-39-22-11-10-21(26(34-22)28(31,32)33)36(3)13-16-6-4-7-17(12-16)27(37)38/h5,8-11,15-17H,4,6-7,12-14H2,1-3H3,(H,37,38)
Standard InChI Key: KDHFBDPQJIGLBJ-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: 616.53 | Molecular Weight (Monoisotopic): 615.1337 | AlogP: 8.56 | #Rotatable Bonds: 9 |
| Polar Surface Area: 75.55 | Molecular Species: ACID | HBA: 6 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 4.20 | CX Basic pKa: 1.61 | CX LogP: 9.21 | CX LogD: 6.18 |
| Aromatic Rings: 3 | Heavy Atoms: 40 | QED Weighted: 0.26 | Np Likeness Score: -1.08 |
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):