| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5267517
Max Phase: Preclinical
Molecular Formula: C32H25Cl2N3O5
Molecular Weight: 602.47
Associated Items:
Representations
Canonical SMILES: Cn1cc(C(=O)O)c2ccc(N3C(=O)CCc4cc(OCc5c(-c6c(Cl)cccc6Cl)noc5C5CC5)ccc43)cc21
Standard InChI: InChI=1S/C32H25Cl2N3O5/c1-36-15-22(32(39)40)21-10-8-19(14-27(21)36)37-26-11-9-20(13-18(26)7-12-28(37)38)41-16-23-30(35-42-31(23)17-5-6-17)29-24(33)3-2-4-25(29)34/h2-4,8-11,13-15,17H,5-7,12,16H2,1H3,(H,39,40)
Standard InChI Key: OHRRSFJNFQGCDA-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: 602.47 | Molecular Weight (Monoisotopic): 601.1171 | AlogP: 7.91 | #Rotatable Bonds: 7 |
| Polar Surface Area: 97.80 | Molecular Species: ACID | HBA: 6 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 3.52 | CX Basic pKa: | CX LogP: 6.81 | CX LogD: 3.44 |
| Aromatic Rings: 5 | Heavy Atoms: 42 | QED Weighted: 0.20 | Np Likeness Score: -0.90 |
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):