| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5265828
Max Phase: Preclinical
Molecular Formula: C29H21Cl2FN2O5
Molecular Weight: 567.40
Associated Items:
Representations
Canonical SMILES: O=C(O)c1ccc2c(c1)Oc1ccc(OCc3c(-c4c(Cl)cc(F)cc4Cl)noc3C3CC3)nc1C1(CC1)C2
Standard InChI: InChI=1S/C29H21Cl2FN2O5/c30-19-10-17(32)11-20(31)24(19)25-18(26(39-34-25)14-1-2-14)13-37-23-6-5-21-27(33-23)29(7-8-29)12-16-4-3-15(28(35)36)9-22(16)38-21/h3-6,9-11,14H,1-2,7-8,12-13H2,(H,35,36)
Standard InChI Key: BPJBKCLBOFRAJG-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: 567.40 | Molecular Weight (Monoisotopic): 566.0812 | AlogP: 7.72 | #Rotatable Bonds: 6 |
| Polar Surface Area: 94.68 | Molecular Species: ACID | HBA: 6 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 4.01 | CX Basic pKa: 2.45 | CX LogP: 7.37 | CX LogD: 4.36 |
| Aromatic Rings: 4 | Heavy Atoms: 39 | QED Weighted: 0.25 | Np Likeness Score: -0.45 |
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):