| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5267427
Max Phase: Preclinical
Molecular Formula: C29H24Cl2N2O5
Molecular Weight: 551.43
Associated Items:
Representations
Canonical SMILES: CC1(C)Cc2ccc(C(=O)O)cc2Oc2ccc(OCc3c(-c4c(Cl)cccc4Cl)noc3C3CC3)nc21
Standard InChI: InChI=1S/C29H24Cl2N2O5/c1-29(2)13-17-9-8-16(28(34)35)12-22(17)37-21-10-11-23(32-27(21)29)36-14-18-25(33-38-26(18)15-6-7-15)24-19(30)4-3-5-20(24)31/h3-5,8-12,15H,6-7,13-14H2,1-2H3,(H,34,35)
Standard InChI Key: MNKOCHGIHQJVHB-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: 551.43 | Molecular Weight (Monoisotopic): 550.1062 | AlogP: 7.82 | #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: 2.52 | CX LogP: 7.67 | CX LogD: 4.68 |
| Aromatic Rings: 4 | Heavy Atoms: 38 | QED Weighted: 0.26 | Np Likeness Score: -0.35 |
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):