| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5266939
Max Phase: Preclinical
Molecular Formula: C28H25Cl2N3O4S
Molecular Weight: 570.50
Associated Items:
Representations
Canonical SMILES: O=C(O)c1ccc(-c2csc(N3CCC(OCc4c(-c5c(Cl)cccc5Cl)noc4C4CC4)CC3)n2)cc1
Standard InChI: InChI=1S/C28H25Cl2N3O4S/c29-21-2-1-3-22(30)24(21)25-20(26(37-32-25)17-6-7-17)14-36-19-10-12-33(13-11-19)28-31-23(15-38-28)16-4-8-18(9-5-16)27(34)35/h1-5,8-9,15,17,19H,6-7,10-14H2,(H,34,35)
Standard InChI Key: UJDGPGUUZCEAQL-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: 570.50 | Molecular Weight (Monoisotopic): 569.0943 | AlogP: 7.53 | #Rotatable Bonds: 8 |
| Polar Surface Area: 88.69 | Molecular Species: ACID | HBA: 7 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 3.92 | CX Basic pKa: 2.12 | CX LogP: 6.92 | CX LogD: 3.82 |
| Aromatic Rings: 4 | Heavy Atoms: 38 | QED Weighted: 0.23 | Np Likeness Score: -1.13 |
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):